N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide

C16H13ClN2OS — CID 112759028

IUPACN-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2ncsc2c1)c1ccccc1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10(12-4-2-3-5-13(12)17)19-16(20)11-6-7-14-15(8-11)21-9-18-14/h2-10H,1H3,(H,19,20)
InChIKeyMKTXEWLQAFFKMB-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.44
Rot. Bonds3

About N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide

N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 112759028) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID112759028
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2ncsc2c1)c1ccccc1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10(12-4-2-3-5-13(12)17)19-16(20)11-6-7-14-15(8-11)21-9-18-14/h2-10H,1H3,(H,19,20)
InChIKeyMKTXEWLQAFFKMB-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
4-amino-3-bromo-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81379045
N-[1-(2-chlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 60701286
N-(1-hydroxy-4-methylpentan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103782331
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999236
5-chloro-N-[1-(2-chlorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62247507
4-acetamido-N-[(1R)-1-(2-chlorophenyl)ethyl]benzamide
CID 27769015
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazol-5-amine
CID 154860585
N-[1-(2-chlorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60786137

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 112759028) is N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide is CC(NC(=O)c1ccc2ncsc2c1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MKTXEWLQAFFKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10(12-4-2-3-5-13(12)17)19-16(20)11-6-7-14-15(8-11)21-9-18-14/h2-10H,1H3,(H,19,20).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 112759028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).