2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C19H17ClN2OS — CID 139582805

IUPAC2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CC3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H17ClN2OS/c1-10-7-11(2)17-16(8-10)24-19(21-17)22-18(23)15-9-14(15)12-3-5-13(20)6-4-12/h3-8,14-15H,9H2,1-2H3,(H,21,22,23)
InChIKeyYYKYKZYQFOCJRF-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.31
Rot. Bonds3

About 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 139582805) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID139582805
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CC3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H17ClN2OS/c1-10-7-11(2)17-16(8-10)24-19(21-17)22-18(23)15-9-14(15)12-3-5-13(20)6-4-12/h3-8,14-15H,9H2,1-2H3,(H,21,22,23)
InChIKeyYYKYKZYQFOCJRF-UHFFFAOYSA-N
XLogP5.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 139582805) is 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is Cc1cc(C)c2nc(NC(=O)C3CC3c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is YYKYKZYQFOCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-10-7-11(2)17-16(8-10)24-19(21-17)22-18(23)15-9-14(15)12-3-5-13(20)6-4-12/h3-8,14-15H,9H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 356.88 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139582805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).