2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C16H13ClN2OS — CID 941149

IUPAC2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCl)cc3)sc2c1
InChIInChI=1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyQJGSHPBQTMVTJR-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.45
Rot. Bonds3

About 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 941149) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID941149
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCl)cc3)sc2c1
InChIInChI=1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyQJGSHPBQTMVTJR-UHFFFAOYSA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thioflavin T
CID 16953
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
6EL8B8Q1UH
CID 46207982
2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
4-(1,3-Benzothiazol-2-yl)-3-iodoaniline
CID 44342063
4-(6-Fluoro-1,3-benzothiazol-2-yl)aniline
CID 396349
N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 10422457

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 941149) is 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CCl)cc3)sc2c1.
What is the InChIKey of 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is QJGSHPBQTMVTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 316.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 941149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).