2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

C17H15BrN2OS — CID 4799193

IUPAC2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccccc1Br)c1nc2c(C)cccc2s1
InChIInChI=1S/C17H15BrN2OS/c1-3-20(16(21)12-8-4-5-9-13(12)18)17-19-15-11(2)7-6-10-14(15)22-17/h4-10H,3H2,1-2H3
InChIKeyUKTJTSRARINKSL-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.03
Rot. Bonds3

About 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide

2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4799193) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4799193
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccccc1Br)c1nc2c(C)cccc2s1
InChIInChI=1S/C17H15BrN2OS/c1-3-20(16(21)12-8-4-5-9-13(12)18)17-19-15-11(2)7-6-10-14(15)22-17/h4-10H,3H2,1-2H3
InChIKeyUKTJTSRARINKSL-UHFFFAOYSA-N
XLogP5.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(diethylamino)ethyl]-2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511493
2-ethoxy-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 4782988
N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-phenyltriazole-4-carboxamide
CID 8850091
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772
N-[2-(diethylamino)ethyl]-2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511519
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
N-[2-(diethylamino)ethyl]-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44925859
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
2,4-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925779
2-(2-chlorophenoxy)-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4802566

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 4799193) is 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is CCN(C(=O)c1ccccc1Br)c1nc2c(C)cccc2s1.
What is the InChIKey of 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is UKTJTSRARINKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-3-20(16(21)12-8-4-5-9-13(12)18)17-19-15-11(2)7-6-10-14(15)22-17/h4-10H,3H2,1-2H3.
What are the key properties of 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide?
2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 375.29 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4799193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).