N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide

C20H18ClN3O2S — CID 22634565

IUPACN-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CCC3)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-11-4-2-7-14(21)17(11)23-19(26)13-8-9-15-16(10-13)27-20(22-15)24-18(25)12-5-3-6-12/h2,4,7-10,12H,3,5-6H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyIKBUEQHQGATMJJ-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.25
Rot. Bonds4

About N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634565) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634565
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CCC3)sc2c1
InChIInChI=1S/C20H18ClN3O2S/c1-11-4-2-7-14(21)17(11)23-19(26)13-8-9-15-16(10-13)27-20(22-15)24-18(25)12-5-3-6-12/h2,4,7-10,12H,3,5-6H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyIKBUEQHQGATMJJ-UHFFFAOYSA-N
XLogP5.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide (CID 22634565) is N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CCC3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is IKBUEQHQGATMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-11-4-2-7-14(21)17(11)23-19(26)13-8-9-15-16(10-13)27-20(22-15)24-18(25)12-5-3-6-12/h2,4,7-10,12H,3,5-6H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(cyclobutanecarbonylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).