2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H13Cl2N3O5S2 — CID 18772859

About 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 18772859) has the molecular formula C22H13Cl2N3O5S2 and a molecular weight of 534.40 g/mol. Its IUPAC name is 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 18772859
• Molecular Formula: C22H13Cl2N3O5S2
• Molecular Weight: 534.40 g/mol
• Exact Mass: 532.97
• IUPAC Name: 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)SC1=S
• InChI: InChI=1S/C22H13Cl2N3O5S2/c23-15-7-5-11(9-16(15)24)25-21(31)26-27-19(28)18(34-22(27)33)10-12-6-8-17(32-12)13-3-1-2-4-14(13)20(29)30/h1-10H,(H,29,30)(H2,25,26,31)/b18-10+
• InChIKey: CKRHAMDSBHYHFK-VCHYOVAHSA-N
• XLogP: 5.89
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 18772859) is 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)SC1=S.

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

The InChIKey is CKRHAMDSBHYHFK-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H13Cl2N3O5S2/c23-15-7-5-11(9-16(15)24)25-21(31)26-27-19(28)18(34-22(27)33)10-12-6-8-17(32-12)13-3-1-2-4-14(13)20(29)30/h1-10H,(H,29,30)(H2,25,26,31)/b18-10+.

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

2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 534.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 18772859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).