4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid

C27H21F2N3O5S3 — CID 58642907

About 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid

4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid (PubChem CID 58642907) has the molecular formula C27H21F2N3O5S3 and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid
• PubChem CID: 58642907
• Molecular Formula: C27H21F2N3O5S3
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.06
• IUPAC Name: 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid
• SMILES: NC(=O)CC[C@@H](CC(=O)Nc1ccc(C(=O)O)cc1)N1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
• InChI: InChI=1S/C27H21F2N3O5S3/c28-20-7-3-15(10-21(20)29)16-9-19(39-13-16)12-22-25(35)32(27(38)40-22)18(6-8-23(30)33)11-24(34)31-17-4-1-14(2-5-17)26(36)37/h1-5,7,9-10,12-13,18H,6,8,11H2,(H2,30,33)(H,31,34)(H,36,37)/b22-12-/t18-/m0/s1
• InChIKey: NWMKVFQORZWIGG-AIRTYWKNSA-N
• XLogP: 5.26
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid (CID 58642907) is 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid is NC(=O)CC[C@@H](CC(=O)Nc1ccc(C(=O)O)cc1)N1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.

What is the InChIKey of 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid?

The InChIKey is NWMKVFQORZWIGG-AIRTYWKNSA-N. The full InChI is InChI=1S/C27H21F2N3O5S3/c28-20-7-3-15(10-21(20)29)16-9-19(39-13-16)12-22-25(35)32(27(38)40-22)18(6-8-23(30)33)11-24(34)31-17-4-1-14(2-5-17)26(36)37/h1-5,7,9-10,12-13,18H,6,8,11H2,(H2,30,33)(H,31,34)(H,36,37)/b22-12-/t18-/m0/s1.

What are the key properties of 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid?

4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid has a molecular weight of 601.68 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-6-amino-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-oxohexanoyl]amino]benzoic acid is sourced from PubChem (CID 58642907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).