Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C₁₇H₁₃ClN₂O₃S — CID 17128805

About Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128805) has the molecular formula C₁₇H₁₃ClN₂O₃S and a molecular weight of 360.82 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 17128805
• Molecular Formula: C₁₇H₁₃ClN₂O₃S
• Molecular Weight: 360.82 g/mol
• Exact Mass: 360.03
• IUPAC Name: methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(NC(=O)c3ccc(C)c(Cl)c3)sc2c1
• InChI: InChI=1S/C17H13ClN2O3S/c1-9-3-4-10(7-12(9)18)15(21)20-17-19-13-6-5-11(16(22)23-2)8-14(13)24-17/h3-8H,1-2H3,(H,19,20,21)
• InChIKey: VRMFBELPTHBMGJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.82
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17128805) is methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(C)c(Cl)c3)sc2c1.

What is the InChIKey of Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?

The InChIKey is VRMFBELPTHBMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-3-4-10(7-12(9)18)15(21)20-17-19-13-6-5-11(16(22)23-2)8-14(13)24-17/h3-8H,1-2H3,(H,19,20,21).

What are the key properties of Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?

Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17128805 — identifiers, structure, computed properties (public domain)

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