2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide

C22H17ClFN3O2S — CID 43987062

IUPAC2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(F)cc3Cl)sc2c1
InChIInChI=1S/C22H17ClFN3O2S/c1-2-29-16-7-9-19-20(12-16)30-22(26-19)27(13-15-5-3-4-10-25-15)21(28)17-8-6-14(24)11-18(17)23/h3-12H,2,13H2,1H3
InChIKeyZDTMFBNCXUTXLM-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.73
Rot. Bonds6

About 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide

2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987062) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43987062
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(F)cc3Cl)sc2c1
InChIInChI=1S/C22H17ClFN3O2S/c1-2-29-16-7-9-19-20(12-16)30-22(26-19)27(13-15-5-3-4-10-25-15)21(28)17-8-6-14(24)11-18(17)23/h3-12H,2,13H2,1H3
InChIKeyZDTMFBNCXUTXLM-UHFFFAOYSA-N
XLogP5.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986383
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987058
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 41055880
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986303
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16830219
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056036
2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 43986097
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 43987124
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952547
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43987065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide (CID 43987062) is 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(F)cc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ZDTMFBNCXUTXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-2-29-16-7-9-19-20(12-16)30-22(26-19)27(13-15-5-3-4-10-25-15)21(28)17-8-6-14(24)11-18(17)23/h3-12H,2,13H2,1H3.
What are the key properties of 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide?
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 441.92 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).