methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate

C23H18ClN3O3S — CID 41056528

About methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate

methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate (PubChem CID 41056528) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
• PubChem CID: 41056528
• Molecular Formula: C23H18ClN3O3S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.08
• IUPAC Name: methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C23H18ClN3O3S/c1-14-6-11-18(24)20-19(14)26-23(31-20)27(13-17-5-3-4-12-25-17)21(28)15-7-9-16(10-8-15)22(29)30-2/h3-12H,13H2,1-2H3
• InChIKey: ZJMPDKBWNCDLQP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?

The IUPAC name of methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate (CID 41056528) is methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?

The canonical SMILES for methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.

What is the InChIKey of methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?

The InChIKey is ZJMPDKBWNCDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-14-6-11-18(24)20-19(14)26-23(31-20)27(13-17-5-3-4-12-25-17)21(28)15-7-9-16(10-8-15)22(29)30-2/h3-12H,13H2,1-2H3.

What are the key properties of methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?

methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate has a molecular weight of 451.94 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 41056528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).