N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C23H27N3O3S2 — CID 19299058

About N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 19299058) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• PubChem CID: 19299058
• Molecular Formula: C23H27N3O3S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)CC(C)(C)C)c3)sc2c1
• InChI: InChI=1S/C23H27N3O3S2/c1-5-29-16-9-10-18-19(12-16)31-22(25-18)26-21(28)14-30-17-8-6-7-15(11-17)24-20(27)13-23(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,24,27)(H,25,26,28)
• InChIKey: UDHMUDBECGTJKU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 19299058) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)CC(C)(C)C)c3)sc2c1.

What is the InChIKey of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The InChIKey is UDHMUDBECGTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-5-29-16-9-10-18-19(12-16)31-22(25-18)26-21(28)14-30-17-8-6-7-15(11-17)24-20(27)13-23(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,24,27)(H,25,26,28).

What are the key properties of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 457.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19299058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).