2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C120H90N16O24S18 — CID 59765911

IUPAC2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2\s/c(=C\c3ccc(N(c4ccc(/C=c5\s/c(=C6/SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)c4ccc(N(c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C120H90N16O24S18/c1-7-121-103(155)91(173-115(121)161)109-127(55-85(137)138)97(149)79(167-109)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-80-98(150)128(56-86(139)140)110(168-80)92-104(156)122(8-2)116(162)174-92)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-81-99(151)129(57-87(141)142)111(169-81)93-105(157)123(9-3)117(163)175-93)70-31-19-64(20-32-70)52-82-100(152)130(58-88(143)144)112(170-82)94-106(158)124(10-4)118(164)176-94)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-83-101(153)131(59-89(145)146)113(171-83)95-107(159)125(11-5)119(165)177-95)72-35-23-66(24-36-72)54-84-102(154)132(60-90(147)148)114(172-84)96-108(160)126(12-6)120(166)178-96/h13-54H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b79-49-,80-50-,81-51-,82-52+,83-53-,84-54+,109-91+,110-92+,111-93+,112-94+,113-95+,114-96+
InChIKeyWBAHWDDGQQCCEQ-BGDWRBCMSA-N
MW2717.33 g/mol
LogP10.32
Rot. Bonds36

About 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59765911) has the molecular formula C120H90N16O24S18 and a molecular weight of 2717.33 g/mol. Its IUPAC name is 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID59765911
Molecular FormulaC120H90N16O24S18
Molecular Weight2717.33 g/mol
Exact Mass2714.13
IUPAC Name2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2\s/c(=C\c3ccc(N(c4ccc(/C=c5\s/c(=C6/SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)c4ccc(N(c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C120H90N16O24S18/c1-7-121-103(155)91(173-115(121)161)109-127(55-85(137)138)97(149)79(167-109)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-80-98(150)128(56-86(139)140)110(168-80)92-104(156)122(8-2)116(162)174-92)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-81-99(151)129(57-87(141)142)111(169-81)93-105(157)123(9-3)117(163)175-93)70-31-19-64(20-32-70)52-82-100(152)130(58-88(143)144)112(170-82)94-106(158)124(10-4)118(164)176-94)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-83-101(153)131(59-89(145)146)113(171-83)95-107(159)125(11-5)119(165)177-95)72-35-23-66(24-36-72)54-84-102(154)132(60-90(147)148)114(172-84)96-108(160)126(12-6)120(166)178-96/h13-54H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b79-49-,80-50-,81-51-,82-52+,83-53-,84-54+,109-91+,110-92+,111-93+,112-94+,113-95+,114-96+
InChIKeyWBAHWDDGQQCCEQ-BGDWRBCMSA-N
XLogP10.32
TPSA490.62 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002717.33
LogP ≤ 510.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59765911) is 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=O)/C(=c2\s/c(=C\c3ccc(N(c4ccc(/C=c5\s/c(=C6/SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)c4ccc(N(c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)c5ccc(N(c6ccc(/C=c7\s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)cc3)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WBAHWDDGQQCCEQ-BGDWRBCMSA-N. The full InChI is InChI=1S/C120H90N16O24S18/c1-7-121-103(155)91(173-115(121)161)109-127(55-85(137)138)97(149)79(167-109)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-80-98(150)128(56-86(139)140)110(168-80)92-104(156)122(8-2)116(162)174-92)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-81-99(151)129(57-87(141)142)111(169-81)93-105(157)123(9-3)117(163)175-93)70-31-19-64(20-32-70)52-82-100(152)130(58-88(143)144)112(170-82)94-106(158)124(10-4)118(164)176-94)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-83-101(153)131(59-89(145)146)113(171-83)95-107(159)125(11-5)119(165)177-95)72-35-23-66(24-36-72)54-84-102(154)132(60-90(147)148)114(172-84)96-108(160)126(12-6)120(166)178-96/h13-54H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b79-49-,80-50-,81-51-,82-52+,83-53-,84-54+,109-91+,110-92+,111-93+,112-94+,113-95+,114-96+.
What are the key properties of 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 2717.33 g/mol, XLogP of 10.32, 36 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]-N-[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]anilino]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59765911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).