N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C28H25Br2N3O3S — CID 4632260

About N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 4632260) has the molecular formula C28H25Br2N3O3S and a molecular weight of 643.40 g/mol. Its IUPAC name is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 4632260
• Molecular Formula: C28H25Br2N3O3S
• Molecular Weight: 643.40 g/mol
• Exact Mass: 641.00
• IUPAC Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C=Cc4cc(Br)cc(Br)c4OC)cc3)nc2c1
• InChI: InChI=1S/C28H25Br2N3O3S/c1-4-16(2)18-7-11-24-23(14-18)32-27(36-24)17-5-9-21(10-6-17)31-28(37)33-25(34)12-8-19-13-20(29)15-22(30)26(19)35-3/h5-16H,4H2,1-3H3,(H2,31,33,34,37)
• InChIKey: VFJBLPDJDIXEHS-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.40
LogP ≤ 5	8.07
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-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 4632260) is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C=Cc4cc(Br)cc(Br)c4OC)cc3)nc2c1.

What is the InChIKey of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The InChIKey is VFJBLPDJDIXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N3O3S/c1-4-16(2)18-7-11-24-23(14-18)32-27(36-24)17-5-9-21(10-6-17)31-28(37)33-25(34)12-8-19-13-20(29)15-22(30)26(19)35-3/h5-16H,4H2,1-3H3,(H2,31,33,34,37).

What are the key properties of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 643.40 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4632260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).