[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C28H19N3O4S — CID 23860201

About [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23860201) has the molecular formula C28H19N3O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 23860201
• Molecular Formula: C28H19N3O4S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.11
• IUPAC Name: [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• SMILES: CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C28H19N3O4S/c1-16(25(32)31-28-30-21-13-3-5-15-23(21)36-28)34-27(33)19-11-7-9-17-8-6-10-18(24(17)19)26-29-20-12-2-4-14-22(20)35-26/h2-16H,1H3,(H,30,31,32)
• InChIKey: BQMRWDXOIDTOJV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 23860201) is [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

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

The canonical SMILES for [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)C(=O)Nc1nc2ccccc2s1.

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

The InChIKey is BQMRWDXOIDTOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S/c1-16(25(32)31-28-30-21-13-3-5-15-23(21)36-28)34-27(33)19-11-7-9-17-8-6-10-18(24(17)19)26-29-20-12-2-4-14-22(20)35-26/h2-16H,1H3,(H,30,31,32).

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

[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23860201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).