4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C31H22F6N2O8S2 — CID 58643000

IUPAC4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OCC(=O)O
InChIInChI=1S/C31H22F6N2O8S2/c1-46-22-9-15(8-21(26(22)47-14-25(41)42)17-11-18(30(32,33)34)13-19(12-17)31(35,36)37)10-23-27(43)39(29(48)49-23)7-6-24(40)38-20-4-2-16(3-5-20)28(44)45/h2-5,8-13H,6-7,14H2,1H3,(H,38,40)(H,41,42)(H,44,45)/b23-10-
InChIKeyQHTQEDIQFTYEMU-RMORIDSASA-N
MW728.64 g/mol
LogP6.79
Rot. Bonds11

About 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58643000) has the molecular formula C31H22F6N2O8S2 and a molecular weight of 728.64 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID58643000
Molecular FormulaC31H22F6N2O8S2
Molecular Weight728.64 g/mol
Exact Mass728.07
IUPAC Name4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OCC(=O)O
InChIInChI=1S/C31H22F6N2O8S2/c1-46-22-9-15(8-21(26(22)47-14-25(41)42)17-11-18(30(32,33)34)13-19(12-17)31(35,36)37)10-23-27(43)39(29(48)49-23)7-6-24(40)38-20-4-2-16(3-5-20)28(44)45/h2-5,8-13H,6-7,14H2,1H3,(H,38,40)(H,41,42)(H,44,45)/b23-10-
InChIKeyQHTQEDIQFTYEMU-RMORIDSASA-N
XLogP6.79
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58643701
3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 3137257
4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
CID 58643995
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
CID 58643096
N-(3,4-dimethylphenyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 3137339
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58644379
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629543
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6182523
4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)-5-methoxythiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58642597
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 6198791
4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid
CID 6274994
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629844

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58643000) is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OCC(=O)O.
What is the InChIKey of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is QHTQEDIQFTYEMU-RMORIDSASA-N. The full InChI is InChI=1S/C31H22F6N2O8S2/c1-46-22-9-15(8-21(26(22)47-14-25(41)42)17-11-18(30(32,33)34)13-19(12-17)31(35,36)37)10-23-27(43)39(29(48)49-23)7-6-24(40)38-20-4-2-16(3-5-20)28(44)45/h2-5,8-13H,6-7,14H2,1H3,(H,38,40)(H,41,42)(H,44,45)/b23-10-.
What are the key properties of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 728.64 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58643000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).