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

C48H32N4O9S9 — CID 88946295

IUPAC2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6=O)s5)cc4)c4ccc(-c5ccc(CC6SC(=S)N(CC(=O)O)C6=O)s5)cc4)cc3)s2)SC1=S
InChIInChI=1S/C48H32N4O9S9/c53-40(54)22-49-43(59)37(68-46(49)62)19-31-13-16-34(65-31)25-1-7-28(8-2-25)52(29-9-3-26(4-10-29)35-17-14-32(66-35)20-38-44(60)50(23-41(55)56)47(63)69-38)30-11-5-27(6-12-30)36-18-15-33(67-36)21-39-45(61)51(24-42(57)58)48(64)70-39/h1-20,39H,21-24H2,(H,53,54)(H,55,56)(H,57,58)/b37-19-,38-20+
InChIKeyDLBXOAJKAZNJSB-MVLOUXRESA-N
MW1097.41 g/mol
LogP10.77
Rot. Bonds16

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

2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 88946295) has the molecular formula C48H32N4O9S9 and a molecular weight of 1097.41 g/mol. Its IUPAC name is 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID88946295
Molecular FormulaC48H32N4O9S9
Molecular Weight1097.41 g/mol
Exact Mass1095.97
IUPAC Name2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6=O)s5)cc4)c4ccc(-c5ccc(CC6SC(=S)N(CC(=O)O)C6=O)s5)cc4)cc3)s2)SC1=S
InChIInChI=1S/C48H32N4O9S9/c53-40(54)22-49-43(59)37(68-46(49)62)19-31-13-16-34(65-31)25-1-7-28(8-2-25)52(29-9-3-26(4-10-29)35-17-14-32(66-35)20-38-44(60)50(23-41(55)56)47(63)69-38)30-11-5-27(6-12-30)36-18-15-33(67-36)21-39-45(61)51(24-42(57)58)48(64)70-39/h1-20,39H,21-24H2,(H,53,54)(H,55,56)(H,57,58)/b37-19-,38-20+
InChIKeyDLBXOAJKAZNJSB-MVLOUXRESA-N
XLogP10.77
TPSA176.07 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.41
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72556011
2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88946266
2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 78416911
2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102144276
2-[(5Z)-5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59475927
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9252281
2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90022837
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 149219186
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163891595
2-[(5Z)-5-[[2,5-dichloro-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102476402

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 88946295) is 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6=O)s5)cc4)c4ccc(-c5ccc(CC6SC(=S)N(CC(=O)O)C6=O)s5)cc4)cc3)s2)SC1=S.
What is the InChIKey of 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DLBXOAJKAZNJSB-MVLOUXRESA-N. The full InChI is InChI=1S/C48H32N4O9S9/c53-40(54)22-49-43(59)37(68-46(49)62)19-31-13-16-34(65-31)25-1-7-28(8-2-25)52(29-9-3-26(4-10-29)35-17-14-32(66-35)20-38-44(60)50(23-41(55)56)47(63)69-38)30-11-5-27(6-12-30)36-18-15-33(67-36)21-39-45(61)51(24-42(57)58)48(64)70-39/h1-20,39H,21-24H2,(H,53,54)(H,55,56)(H,57,58)/b37-19-,38-20+.
What are the key properties of 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1097.41 g/mol, XLogP of 10.77, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 88946295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).