(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C28H18BrCl2N3O4S — CID 17315768

About (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315768) has the molecular formula C28H18BrCl2N3O4S and a molecular weight of 643.35 g/mol. Its IUPAC name is (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17315768
• Molecular Formula: C28H18BrCl2N3O4S
• Molecular Weight: 643.35 g/mol
• Exact Mass: 640.96
• IUPAC Name: (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)ccc3o2)cc1Br
• InChI: InChI=1S/C28H18BrCl2N3O4S/c1-36-24-6-2-15(12-21(24)29)27-33-22-14-19(3-7-25(22)38-27)32-28(39)34-26(35)9-5-20-4-8-23(37-20)16-10-17(30)13-18(31)11-16/h2-14H,1H3,(H2,32,34,35,39)/b9-5+
• InChIKey: RCPMXLNCJBJDIL-WEVVVXLNSA-N
• XLogP: 8.36
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.35
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17315768) is (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)ccc3o2)cc1Br.

What is the InChIKey of (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is RCPMXLNCJBJDIL-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H18BrCl2N3O4S/c1-36-24-6-2-15(12-21(24)29)27-33-22-14-19(3-7-25(22)38-27)32-28(39)34-26(35)9-5-20-4-8-23(37-20)16-10-17(30)13-18(31)11-16/h2-14H,1H3,(H2,32,34,35,39)/b9-5+.

What are the key properties of (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 643.35 g/mol, XLogP of 8.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).