4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide

C30H20BrN3O3S — CID 17315353

About 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17315353) has the molecular formula C30H20BrN3O3S and a molecular weight of 582.48 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
• PubChem CID: 17315353
• Molecular Formula: C30H20BrN3O3S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.04
• IUPAC Name: 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
• SMILES: COc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc2ccccc2c1Br
• InChI: InChI=1S/C30H20BrN3O3S/c1-36-27-23(15-19-8-4-5-9-22(19)26(27)31)28(35)34-30(38)32-21-12-13-25-24(16-21)33-29(37-25)20-11-10-17-6-2-3-7-18(17)14-20/h2-16H,1H3,(H2,32,34,35,38)
• InChIKey: OQVQERXXFUWSIJ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	7.70
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-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?

The IUPAC name of 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide (CID 17315353) is 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?

The InChIKey is OQVQERXXFUWSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrN3O3S/c1-36-27-23(15-19-8-4-5-9-22(19)26(27)31)28(35)34-30(38)32-21-12-13-25-24(16-21)33-29(37-25)20-11-10-17-6-2-3-7-18(17)14-20/h2-16H,1H3,(H2,32,34,35,38).

What are the key properties of 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide?

4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 582.48 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17315353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).