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

C118H90N16O20S18 — CID 123896587

IUPAC2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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(C)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)n2C)SC1=S
InChIInChI=1S/C118H90N16O20S18/c1-9-121-101(149)89(167-113(121)155)107-119(7)95(143)79(161-107)51-61-15-27-67(28-16-61)131(69-31-19-63(20-32-69)53-81-97(145)127(57-85(135)136)109(163-81)91-103(151)123(11-3)115(157)169-91)73-39-45-76(46-40-73)134(77-47-41-74(42-48-77)132(68-29-17-62(18-30-68)52-80-96(144)120(8)108(162-80)90-102(150)122(10-2)114(156)168-90)70-33-21-64(22-34-70)54-82-98(146)128(58-86(137)138)110(164-82)92-104(152)124(12-4)116(158)170-92)78-49-43-75(44-50-78)133(71-35-23-65(24-36-71)55-83-99(147)129(59-87(139)140)111(165-83)93-105(153)125(13-5)117(159)171-93)72-37-25-66(26-38-72)56-84-100(148)130(60-88(141)142)112(166-84)94-106(154)126(14-6)118(160)172-94/h15-56H,9-14,57-60H2,1-8H3,(H,135,136)(H,137,138)(H,139,140)(H,141,142)/b79-51-,80-52-,81-53-,82-54+,83-55-,84-56+,107-89+,108-90+,109-91+,110-92+,111-93+,112-94+
InChIKeySIQIVHIKQDHKIO-FGIHYCOOSA-N
MW2629.32 g/mol
LogP11.22
Rot. Bonds32

About 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 123896587) has the molecular formula C118H90N16O20S18 and a molecular weight of 2629.32 g/mol. Its IUPAC name is 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 CID123896587
Molecular FormulaC118H90N16O20S18
Molecular Weight2629.32 g/mol
Exact Mass2626.15
IUPAC Name2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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(C)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)n2C)SC1=S
InChIInChI=1S/C118H90N16O20S18/c1-9-121-101(149)89(167-113(121)155)107-119(7)95(143)79(161-107)51-61-15-27-67(28-16-61)131(69-31-19-63(20-32-69)53-81-97(145)127(57-85(135)136)109(163-81)91-103(151)123(11-3)115(157)169-91)73-39-45-76(46-40-73)134(77-47-41-74(42-48-77)132(68-29-17-62(18-30-68)52-80-96(144)120(8)108(162-80)90-102(150)122(10-2)114(156)168-90)70-33-21-64(22-34-70)54-82-98(146)128(58-86(137)138)110(164-82)92-104(152)124(12-4)116(158)170-92)78-49-43-75(44-50-78)133(71-35-23-65(24-36-71)55-83-99(147)129(59-87(139)140)111(165-83)93-105(153)125(13-5)117(159)171-93)72-37-25-66(26-38-72)56-84-100(148)130(60-88(141)142)112(166-84)94-106(154)126(14-6)118(160)172-94/h15-56H,9-14,57-60H2,1-8H3,(H,135,136)(H,137,138)(H,139,140)(H,141,142)/b79-51-,80-52-,81-53-,82-54+,83-55-,84-56+,107-89+,108-90+,109-91+,110-92+,111-93+,112-94+
InChIKeySIQIVHIKQDHKIO-FGIHYCOOSA-N
XLogP11.22
TPSA416.02 Ų
H-Bond Donors4
H-Bond Acceptors44
Rotatable Bonds32
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002629.32
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1044

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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 123896587) is 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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(C)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)n2C)SC1=S.
What is the InChIKey of 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 SIQIVHIKQDHKIO-FGIHYCOOSA-N. The full InChI is InChI=1S/C118H90N16O20S18/c1-9-121-101(149)89(167-113(121)155)107-119(7)95(143)79(161-107)51-61-15-27-67(28-16-61)131(69-31-19-63(20-32-69)53-81-97(145)127(57-85(135)136)109(163-81)91-103(151)123(11-3)115(157)169-91)73-39-45-76(46-40-73)134(77-47-41-74(42-48-77)132(68-29-17-62(18-30-68)52-80-96(144)120(8)108(162-80)90-102(150)122(10-2)114(156)168-90)70-33-21-64(22-34-70)54-82-98(146)128(58-86(137)138)110(164-82)92-104(152)124(12-4)116(158)170-92)78-49-43-75(44-50-78)133(71-35-23-65(24-36-71)55-83-99(147)129(59-87(139)140)111(165-83)93-105(153)125(13-5)117(159)171-93)72-37-25-66(26-38-72)56-84-100(148)130(60-88(141)142)112(166-84)94-106(154)126(14-6)118(160)172-94/h15-56H,9-14,57-60H2,1-8H3,(H,135,136)(H,137,138)(H,139,140)(H,141,142)/b79-51-,80-52-,81-53-,82-54+,83-55-,84-56+,107-89+,108-90+,109-91+,110-92+,111-93+,112-94+.
What are the key properties of 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 2629.32 g/mol, XLogP of 11.22, 32 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-5-[[4-[N-[4-[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]-4-[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]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]anilino]anilino]phenyl]-4-[(Z)-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]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 123896587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).