2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid

C121H91N15O24S18 — CID 134461013

IUPAC2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-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)C2CC(=O)O)SC1=S
InChIInChI=1S/C121H91N15O24S18/c1-7-122-105(155)94(173-116(122)161)93-79(55-86(137)138)92(149)80(167-93)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-81-100(150)128(56-87(139)140)111(168-81)95-106(156)123(8-2)117(162)174-95)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-82-101(151)129(57-88(141)142)112(169-82)96-107(157)124(9-3)118(163)175-96)70-31-19-64(20-32-70)52-83-102(152)130(58-89(143)144)113(170-83)97-108(158)125(10-4)119(164)176-97)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-84-103(153)131(59-90(145)146)114(171-84)98-109(159)126(11-5)120(165)177-98)72-35-23-66(24-36-72)54-85-104(154)132(60-91(147)148)115(172-85)99-110(160)127(12-6)121(166)178-99/h13-54,79H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b80-49-,81-50+,82-51-,83-52-,84-53-,85-54+,94-93+,111-95+,112-96+,113-97+,114-98+,115-99+
InChIKeyPYLBKLIYJPYQME-HOURXRBNSA-N
MW2716.35 g/mol
LogP13.03
Rot. Bonds36

About 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid

2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid (PubChem CID 134461013) has the molecular formula C121H91N15O24S18 and a molecular weight of 2716.35 g/mol. Its IUPAC name is 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid
PubChem CID134461013
Molecular FormulaC121H91N15O24S18
Molecular Weight2716.35 g/mol
Exact Mass2713.13
IUPAC Name2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-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)C2CC(=O)O)SC1=S
InChIInChI=1S/C121H91N15O24S18/c1-7-122-105(155)94(173-116(122)161)93-79(55-86(137)138)92(149)80(167-93)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-81-100(150)128(56-87(139)140)111(168-81)95-106(156)123(8-2)117(162)174-95)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-82-101(151)129(57-88(141)142)112(169-82)96-107(157)124(9-3)118(163)175-96)70-31-19-64(20-32-70)52-83-102(152)130(58-89(143)144)113(170-83)97-108(158)125(10-4)119(164)176-97)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-84-103(153)131(59-90(145)146)114(171-84)98-109(159)126(11-5)120(165)177-98)72-35-23-66(24-36-72)54-85-104(154)132(60-91(147)148)115(172-85)99-110(160)127(12-6)121(166)178-99/h13-54,79H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b80-49-,81-50+,82-51-,83-52-,84-53-,85-54+,94-93+,111-95+,112-96+,113-97+,114-98+,115-99+
InChIKeyPYLBKLIYJPYQME-HOURXRBNSA-N
XLogP13.03
TPSA485.69 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds36
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002716.35
LogP ≤ 513.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid?
The IUPAC name of 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid (CID 134461013) is 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-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)C2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid?
The InChIKey is PYLBKLIYJPYQME-HOURXRBNSA-N. The full InChI is InChI=1S/C121H91N15O24S18/c1-7-122-105(155)94(173-116(122)161)93-79(55-86(137)138)92(149)80(167-93)49-61-13-25-67(26-14-61)133(68-27-15-62(16-28-68)50-81-100(150)128(56-87(139)140)111(168-81)95-106(156)123(8-2)117(162)174-95)73-37-43-76(44-38-73)136(77-45-39-74(40-46-77)134(69-29-17-63(18-30-69)51-82-101(151)129(57-88(141)142)112(169-82)96-107(157)124(9-3)118(163)175-96)70-31-19-64(20-32-70)52-83-102(152)130(58-89(143)144)113(170-83)97-108(158)125(10-4)119(164)176-97)78-47-41-75(42-48-78)135(71-33-21-65(22-34-71)53-84-103(153)131(59-90(145)146)114(171-84)98-109(159)126(11-5)120(165)177-98)72-35-23-66(24-36-72)54-85-104(154)132(60-91(147)148)115(172-85)99-110(160)127(12-6)121(166)178-99/h13-54,79H,7-12,55-60H2,1-6H3,(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/b80-49-,81-50+,82-51-,83-52-,84-53-,85-54+,94-93+,111-95+,112-96+,113-97+,114-98+,115-99+.
What are the key properties of 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid?
2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid has a molecular weight of 2716.35 g/mol, XLogP of 13.03, 36 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-5-[[4-[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]-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-[(Z)-[(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-oxothiolan-3-yl]acetic acid is sourced from PubChem (CID 134461013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).