3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C30H25N3O3S2 — CID 18912907

About 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18912907) has the molecular formula C30H25N3O3S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18912907
• Molecular Formula: C30H25N3O3S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.13
• IUPAC Name: 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3)c2)c1
• InChI: InChI=1S/C30H25N3O3S2/c1-19-14-15-25-26(16-19)38-30(32-25)33-29(35)27(20-8-4-3-5-9-20)37-24-13-7-11-22(18-24)31-28(34)21-10-6-12-23(17-21)36-2/h3-18,27H,1-2H3,(H,31,34)(H,32,33,35)
• InChIKey: HDCNTYHWODLCIQ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18912907) is 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3)c2)c1.

What is the InChIKey of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is HDCNTYHWODLCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S2/c1-19-14-15-25-26(16-19)38-30(32-25)33-29(35)27(20-8-4-3-5-9-20)37-24-13-7-11-22(18-24)31-28(34)21-10-6-12-23(17-21)36-2/h3-18,27H,1-2H3,(H,31,34)(H,32,33,35).

What are the key properties of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 539.68 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18912907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).