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

C26H19F2N3O6S3 — CID 58642220

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

4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 58642220) has the molecular formula C26H19F2N3O6S3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 58642220
• Molecular Formula: C26H19F2N3O6S3
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.04
• IUPAC Name: 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
• SMILES: NC(=O)CC(CC(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
• InChI: InChI=1S/C26H19F2N3O6S3/c27-18-4-1-12(6-19(18)28)13-5-16(39-11-13)10-21-24(35)31(26(38)40-21)15(8-22(29)33)9-23(34)30-14-2-3-17(25(36)37)20(32)7-14/h1-7,10-11,15,32H,8-9H2,(H2,29,33)(H,30,34)(H,36,37)/b21-10-
• InChIKey: LUQXZBRKLYZAOU-FBHDLOMBSA-N
• XLogP: 4.57
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.57
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)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid (CID 58642220) is 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid.

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

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

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

The InChIKey is LUQXZBRKLYZAOU-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H19F2N3O6S3/c27-18-4-1-12(6-19(18)28)13-5-16(39-11-13)10-21-24(35)31(26(38)40-21)15(8-22(29)33)9-23(34)30-14-2-3-17(25(36)37)20(32)7-14/h1-7,10-11,15,32H,8-9H2,(H2,29,33)(H,30,34)(H,36,37)/b21-10-.

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

4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 603.65 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-5-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58642220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).