methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C29H26N4O5S2 — CID 3317849

About methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3317849) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3317849
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCC4)cc3s2)cc1
• InChI: InChI=1S/C29H26N4O5S2/c1-38-28(37)18-8-10-19(11-9-18)30-25(34)17-39-29-32-23-13-12-20(16-24(23)40-29)31-26(35)21-6-2-3-7-22(21)27(36)33-14-4-5-15-33/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: LCCBJNVAQJPPFC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3317849) is methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCC4)cc3s2)cc1.

What is the InChIKey of methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is LCCBJNVAQJPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-38-28(37)18-8-10-19(11-9-18)30-25(34)17-39-29-32-23-13-12-20(16-24(23)40-29)31-26(35)21-6-2-3-7-22(21)27(36)33-14-4-5-15-33/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,30,34)(H,31,35).

What are the key properties of methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 574.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3317849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).