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

C22H16ClN3O3S — CID 1344844

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1344844) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 1344844
• Molecular Formula: C22H16ClN3O3S
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.06
• IUPAC Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• SMILES: Cc1c(NC(=S)NC(=O)C=Cc2ccco2)cccc1-c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C22H16ClN3O3S/c1-13-16(21-24-18-12-14(23)7-9-19(18)29-21)5-2-6-17(13)25-22(30)26-20(27)10-8-15-4-3-11-28-15/h2-12H,1H3,(H2,25,26,27,30)
• InChIKey: XVNINMNCPHNHKG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	5.58
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-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?

The IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1344844) is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

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

The canonical SMILES for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is Cc1c(NC(=S)NC(=O)C=Cc2ccco2)cccc1-c1nc2cc(Cl)ccc2o1.

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

The InChIKey is XVNINMNCPHNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-13-16(21-24-18-12-14(23)7-9-19(18)29-21)5-2-6-17(13)25-22(30)26-20(27)10-8-15-4-3-11-28-15/h2-12H,1H3,(H2,25,26,27,30).

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 437.91 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1344844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).