[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

C29H24N2O4S — CID 23888179

About [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23888179) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 23888179
• Molecular Formula: C29H24N2O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.15
• IUPAC Name: [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• SMILES: CCC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C29H24N2O4S/c1-3-24(27(32)30-19-11-8-12-20(17-19)34-2)35-29(33)22-14-7-10-18-9-6-13-21(26(18)22)28-31-23-15-4-5-16-25(23)36-28/h4-17,24H,3H2,1-2H3,(H,30,32)
• InChIKey: UQKRFVZSUGKIOF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (CID 23888179) is [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is CCC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)Nc1cccc(OC)c1.

What is the InChIKey of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is UQKRFVZSUGKIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-24(27(32)30-19-11-8-12-20(17-19)34-2)35-29(33)22-14-7-10-18-9-6-13-21(26(18)22)28-31-23-15-4-5-16-25(23)36-28/h4-17,24H,3H2,1-2H3,(H,30,32).

What are the key properties of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23888179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).