2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone

C21H18ClFN2O2S — CID 149222463

IUPAC2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone
SMILESCOc1cccc(-c2cccc(CC(=O)c3nc4c(s3)CNCC4)c2Cl)c1F
InChIInChI=1S/C21H18ClFN2O2S/c1-27-17-7-3-6-14(20(17)23)13-5-2-4-12(19(13)22)10-16(26)21-25-15-8-9-24-11-18(15)28-21/h2-7,24H,8-11H2,1H3
InChIKeyXISGJUUEFPSGNG-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone

2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone (PubChem CID 149222463) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone
PubChem CID149222463
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC Name2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone
SMILESCOc1cccc(-c2cccc(CC(=O)c3nc4c(s3)CNCC4)c2Cl)c1F
InChIInChI=1S/C21H18ClFN2O2S/c1-27-17-7-3-6-14(20(17)23)13-5-2-4-12(19(13)22)10-16(26)21-25-15-8-9-24-11-18(15)28-21/h2-7,24H,8-11H2,1H3
InChIKeyXISGJUUEFPSGNG-UHFFFAOYSA-N
XLogP4.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62548090
2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 59576625
methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate
CID 130141058
N-[3-[2,4-dimethyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]-2,6-dimethylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 139573519
2-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 55085547
(3Z)-3-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(methylideneamino)-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)buta-1,3-diene-2-thiol
CID 170118489
2-methoxy-5-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 62505797
N-(2-fluorophenyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
CID 82155272
5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106781161
2-ethoxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593369
2-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62549980
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone (CID 149222463) is 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone is COc1cccc(-c2cccc(CC(=O)c3nc4c(s3)CNCC4)c2Cl)c1F.
What is the InChIKey of 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone?
The InChIKey is XISGJUUEFPSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c1-27-17-7-3-6-14(20(17)23)13-5-2-4-12(19(13)22)10-16(26)21-25-15-8-9-24-11-18(15)28-21/h2-7,24H,8-11H2,1H3.
What are the key properties of 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone?
2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone has a molecular weight of 416.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(2-fluoro-3-methoxyphenyl)phenyl]-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 149222463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).