N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C27H16BrCl2N3O3S — CID 4006467

About N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4006467) has the molecular formula C27H16BrCl2N3O3S and a molecular weight of 613.32 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4006467
• Molecular Formula: C27H16BrCl2N3O3S
• Molecular Weight: 613.32 g/mol
• Exact Mass: 610.95
• IUPAC Name: N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
• InChI: InChI=1S/C27H16BrCl2N3O3S/c28-16-4-1-3-15(13-16)26-32-21-14-17(7-10-23(21)36-26)31-27(37)33-24(34)12-9-18-8-11-22(35-18)19-5-2-6-20(29)25(19)30/h1-14H,(H2,31,33,34,37)
• InChIKey: KXMIYFOZTBSHKU-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.32
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 4006467) is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1.

What is the InChIKey of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is KXMIYFOZTBSHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrCl2N3O3S/c28-16-4-1-3-15(13-16)26-32-21-14-17(7-10-23(21)36-26)31-27(37)33-24(34)12-9-18-8-11-22(35-18)19-5-2-6-20(29)25(19)30/h1-14H,(H2,31,33,34,37).

What are the key properties of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 613.32 g/mol, XLogP of 8.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4006467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).