N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C21H13BrN4O4S2 — CID 3262748

About N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3262748) has the molecular formula C21H13BrN4O4S2 and a molecular weight of 529.40 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 3262748
• Molecular Formula: C21H13BrN4O4S2
• Molecular Weight: 529.40 g/mol
• Exact Mass: 527.96
• IUPAC Name: N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C21H13BrN4O4S2/c22-14-6-4-12(5-7-14)16-11-32-21(23-16)25-20(31)24-19(27)18-9-8-17(30-18)13-2-1-3-15(10-13)26(28)29/h1-11H,(H2,23,24,25,27,31)
• InChIKey: RBGSWWWZLWZSLU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3262748) is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is RBGSWWWZLWZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O4S2/c22-14-6-4-12(5-7-14)16-11-32-21(23-16)25-20(31)24-19(27)18-9-8-17(30-18)13-2-1-3-15(10-13)26(28)29/h1-11H,(H2,23,24,25,27,31).

What are the key properties of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 529.40 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).