N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C24H16BrN3O4S — CID 17127364

About N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 17127364) has the molecular formula C24H16BrN3O4S and a molecular weight of 522.38 g/mol. Its IUPAC name is N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
• PubChem CID: 17127364
• Molecular Formula: C24H16BrN3O4S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 521.00
• IUPAC Name: N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
• SMILES: COc1c(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc2ccccc2c1Br
• InChI: InChI=1S/C24H16BrN3O4S/c1-31-21-16(11-13-5-2-3-6-15(13)20(21)25)22(29)26-14-8-9-17-19(12-14)33-24(27-17)28-23(30)18-7-4-10-32-18/h2-12H,1H3,(H,26,29)(H,27,28,30)
• InChIKey: NPUYURIVTZVHJY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The IUPAC name of N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 17127364) is N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is COc1c(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc2ccccc2c1Br.

What is the InChIKey of N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The InChIKey is NPUYURIVTZVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O4S/c1-31-21-16(11-13-5-2-3-6-15(13)20(21)25)22(29)26-14-8-9-17-19(12-14)33-24(27-17)28-23(30)18-7-4-10-32-18/h2-12H,1H3,(H,26,29)(H,27,28,30).

What are the key properties of N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 522.38 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 17127364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).