N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide

C20H18Cl2N2O2S — CID 43037485

About N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide

N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 43037485) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide
• PubChem CID: 43037485
• Molecular Formula: C20H18Cl2N2O2S
• Molecular Weight: 421.35 g/mol
• Exact Mass: 420.05
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide
• SMILES: COc1ccc(C)cc1N(C(=O)C1(C)CC1(Cl)Cl)c1nc2ccccc2s1
• InChI: InChI=1S/C20H18Cl2N2O2S/c1-12-8-9-15(26-3)14(10-12)24(17(25)19(2)11-20(19,21)22)18-23-13-6-4-5-7-16(13)27-18/h4-10H,11H2,1-3H3
• InChIKey: GMTPCNAXEJYFQG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide (CID 43037485) is N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide is COc1ccc(C)cc1N(C(=O)C1(C)CC1(Cl)Cl)c1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide?

The InChIKey is GMTPCNAXEJYFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-12-8-9-15(26-3)14(10-12)24(17(25)19(2)11-20(19,21)22)18-23-13-6-4-5-7-16(13)27-18/h4-10H,11H2,1-3H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide?

N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 43037485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).