benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C34H30Cl2N2O6S2 — CID 166518756

About benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 166518756) has the molecular formula C34H30Cl2N2O6S2 and a molecular weight of 697.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• PubChem CID: 166518756
• Molecular Formula: C34H30Cl2N2O6S2
• Molecular Weight: 697.66 g/mol
• Exact Mass: 696.09
• IUPAC Name: benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• SMILES: COc1cccc(CCc2nsc3c(Cl)c(C(=O)N[C@@H](Cc4cccc(S(C)(=O)=O)c4)C(=O)OCc4ccccc4)c(Cl)cc23)c1
• InChI: InChI=1S/C34H30Cl2N2O6S2/c1-43-24-12-6-10-21(16-24)14-15-28-26-19-27(35)30(31(36)32(26)45-38-28)33(39)37-29(34(40)44-20-22-8-4-3-5-9-22)18-23-11-7-13-25(17-23)46(2,41)42/h3-13,16-17,19,29H,14-15,18,20H2,1-2H3,(H,37,39)/t29-/m0/s1
• InChIKey: YGNRUKAMBBHMRY-LJAQVGFWSA-N
• XLogP: 6.88
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.66
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The IUPAC name of benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 166518756) is benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is COc1cccc(CCc2nsc3c(Cl)c(C(=O)N[C@@H](Cc4cccc(S(C)(=O)=O)c4)C(=O)OCc4ccccc4)c(Cl)cc23)c1.

What is the InChIKey of benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The InChIKey is YGNRUKAMBBHMRY-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30Cl2N2O6S2/c1-43-24-12-6-10-21(16-24)14-15-28-26-19-27(35)30(31(36)32(26)45-38-28)33(39)37-29(34(40)44-20-22-8-4-3-5-9-22)18-23-11-7-13-25(17-23)46(2,41)42/h3-13,16-17,19,29H,14-15,18,20H2,1-2H3,(H,37,39)/t29-/m0/s1.

What are the key properties of benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 697.66 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 166518756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).