4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H13N3O4S3 — CID 6531356

About 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6531356) has the molecular formula C22H13N3O4S3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 6531356
• Molecular Formula: C22H13N3O4S3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.01
• IUPAC Name: 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Nc4nc5ccccc5s4)C3=O)o2)cc1
• InChI: InChI=1S/C22H13N3O4S3/c26-19-18(11-14-9-10-16(29-14)12-5-7-13(8-6-12)20(27)28)32-22(30)25(19)24-21-23-15-3-1-2-4-17(15)31-21/h1-11H,(H,23,24)(H,27,28)/b18-11-
• InChIKey: FRTDFNRPFMRSTH-WQRHYEAKSA-N
• XLogP: 5.48
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 6531356) is 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Nc4nc5ccccc5s4)C3=O)o2)cc1.

What is the InChIKey of 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is FRTDFNRPFMRSTH-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H13N3O4S3/c26-19-18(11-14-9-10-16(29-14)12-5-7-13(8-6-12)20(27)28)32-22(30)25(19)24-21-23-15-3-1-2-4-17(15)31-21/h1-11H,(H,23,24)(H,27,28)/b18-11-.

What are the key properties of 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 479.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6531356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).