4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H14BrN5O4S3 — CID 3951334

About 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 3951334) has the molecular formula C24H14BrN5O4S3 and a molecular weight of 612.51 g/mol. Its IUPAC name is 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 3951334
• Molecular Formula: C24H14BrN5O4S3
• Molecular Weight: 612.51 g/mol
• Exact Mass: 610.94
• IUPAC Name: 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: N#CC(=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C24H14BrN5O4S3/c25-16-1-6-21-14(9-16)10-19(23(31)34-21)20-13-36-22(29-20)15(11-26)12-28-17-2-4-18(5-3-17)37(32,33)30-24-27-7-8-35-24/h1-10,12-13,28H,(H,27,30)
• InChIKey: ITCDUFMBYYYDHE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 137.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 3951334) is 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#CC(=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

What is the InChIKey of 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is ITCDUFMBYYYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN5O4S3/c25-16-1-6-21-14(9-16)10-19(23(31)34-21)20-13-36-22(29-20)15(11-26)12-28-17-2-4-18(5-3-17)37(32,33)30-24-27-7-8-35-24/h1-10,12-13,28H,(H,27,30).

What are the key properties of 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 612.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3951334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).