3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide

C17H15ClN2OS — CID 17100933

IUPAC3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1Cl
InChIInChI=1S/C17H15ClN2OS/c1-9-6-7-12(8-13(9)18)16(21)20-17-19-14-10(2)4-5-11(3)15(14)22-17/h4-8H,1-3H3,(H,19,20,21)
InChIKeyOVKGBFADHKDBKM-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.13
Rot. Bonds2

About 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide

3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide (PubChem CID 17100933) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
PubChem CID17100933
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1Cl
InChIInChI=1S/C17H15ClN2OS/c1-9-6-7-12(8-13(9)18)16(21)20-17-19-14-10(2)4-5-11(3)15(14)22-17/h4-8H,1-3H3,(H,19,20,21)
InChIKeyOVKGBFADHKDBKM-UHFFFAOYSA-N
XLogP5.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 17100977
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7193169
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 41148747
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 43059698
N-(5-amino-4-methyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 82342443
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43989134
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 31893109
2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4571630

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide (CID 17100933) is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1Cl.
What is the InChIKey of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The InChIKey is OVKGBFADHKDBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-9-6-7-12(8-13(9)18)16(21)20-17-19-14-10(2)4-5-11(3)15(14)22-17/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide?
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide has a molecular weight of 330.84 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide is sourced from PubChem (CID 17100933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).