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

C24H17F2N3O4S3 — CID 58644288

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

4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid (PubChem CID 58644288) has the molecular formula C24H17F2N3O4S3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid
• PubChem CID: 58644288
• Molecular Formula: C24H17F2N3O4S3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.03
• IUPAC Name: 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1NC(=O)CNN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
• InChI: InChI=1S/C24H17F2N3O4S3/c1-12-6-14(23(32)33)3-5-19(12)28-21(30)10-27-29-22(31)20(36-24(29)34)9-16-7-15(11-35-16)13-2-4-17(25)18(26)8-13/h2-9,11,27H,10H2,1H3,(H,28,30)(H,32,33)/b20-9-
• InChIKey: RUKKWWPMZWSDPW-UKWGHVSLSA-N
• XLogP: 5.04
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.04
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-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid?

The IUPAC name of 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid (CID 58644288) is 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)CNN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.

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

The InChIKey is RUKKWWPMZWSDPW-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H17F2N3O4S3/c1-12-6-14(23(32)33)3-5-19(12)28-21(30)10-27-29-22(31)20(36-24(29)34)9-16-7-15(11-35-16)13-2-4-17(25)18(26)8-13/h2-9,11,27H,10H2,1H3,(H,28,30)(H,32,33)/b20-9-.

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

4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 545.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 58644288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).