4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C29H24BrN3O3S — CID 17315384

About 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17315384) has the molecular formula C29H24BrN3O3S and a molecular weight of 574.50 g/mol. Its IUPAC name is 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 17315384
• Molecular Formula: C29H24BrN3O3S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.07
• IUPAC Name: 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1c(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc2ccccc2c1Br
• InChI: InChI=1S/C29H24BrN3O3S/c1-15-11-17(3)25-23(12-15)31-28(36-25)19-10-9-16(2)22(14-19)32-29(37)33-27(34)21-13-18-7-5-6-8-20(18)24(30)26(21)35-4/h5-14H,1-4H3,(H2,32,33,34,37)
• InChIKey: AVPGKUBMWDNIDS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17315384) is 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

The InChIKey is AVPGKUBMWDNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O3S/c1-15-11-17(3)25-23(12-15)31-28(36-25)19-10-9-16(2)22(14-19)32-29(37)33-27(34)21-13-18-7-5-6-8-20(18)24(30)26(21)35-4/h5-14H,1-4H3,(H2,32,33,34,37).

What are the key properties of 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17315384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).