4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid

C25H18F2N2O6S3 — CID 58643830

About 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid

4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 58643830) has the molecular formula C25H18F2N2O6S3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 58643830
• Molecular Formula: C25H18F2N2O6S3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.03
• IUPAC Name: 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(C[C@@H](CO)N1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
• InChI: InChI=1S/C25H18F2N2O6S3/c26-18-4-1-12(6-19(18)27)13-5-16(37-11-13)9-21-23(33)29(25(36)38-21)15(10-30)8-22(32)28-14-2-3-17(24(34)35)20(31)7-14/h1-7,9,11,15,30-31H,8,10H2,(H,28,32)(H,34,35)/b21-9-/t15-/m0/s1
• InChIKey: XNPVIBAJOHJYFB-HBYKXQRASA-N
• XLogP: 4.69
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid (CID 58643830) is 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid is O=C(C[C@@H](CO)N1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1.

What is the InChIKey of 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is XNPVIBAJOHJYFB-HBYKXQRASA-N. The full InChI is InChI=1S/C25H18F2N2O6S3/c26-18-4-1-12(6-19(18)27)13-5-16(37-11-13)9-21-23(33)29(25(36)38-21)15(10-30)8-22(32)28-14-2-3-17(24(34)35)20(31)7-14/h1-7,9,11,15,30-31H,8,10H2,(H,28,32)(H,34,35)/b21-9-/t15-/m0/s1.

What are the key properties of 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid?

4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 576.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybutanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).