[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

C22H20ClFN2O3S — CID 46165072

IUPAC[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(-c2nc(C(=O)N3CCCC3)cs2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H20ClFN2O3S/c1-28-20-11-14(21-25-18(13-30-21)22(27)26-9-2-3-10-26)7-8-19(20)29-12-15-16(23)5-4-6-17(15)24/h4-8,11,13H,2-3,9-10,12H2,1H3
InChIKeyXCEHGIVXZXIGOI-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.43
Rot. Bonds6

About [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46165072) has the molecular formula C22H20ClFN2O3S and a molecular weight of 446.93 g/mol. Its IUPAC name is [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46165072
Molecular FormulaC22H20ClFN2O3S
Molecular Weight446.93 g/mol
Exact Mass446.09
IUPAC Name[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(-c2nc(C(=O)N3CCCC3)cs2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H20ClFN2O3S/c1-28-20-11-14(21-25-18(13-30-21)22(27)26-9-2-3-10-26)7-8-19(20)29-12-15-16(23)5-4-6-17(15)24/h4-8,11,13H,2-3,9-10,12H2,1H3
InChIKeyXCEHGIVXZXIGOI-UHFFFAOYSA-N
XLogP5.43
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46165555
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
[2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 42866894
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42865910
2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7895978
2-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866122
N-(2-fluorophenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46165537
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 43016811
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (CID 46165072) is [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is COc1cc(-c2nc(C(=O)N3CCCC3)cs2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XCEHGIVXZXIGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S/c1-28-20-11-14(21-25-18(13-30-21)22(27)26-9-2-3-10-26)7-8-19(20)29-12-15-16(23)5-4-6-17(15)24/h4-8,11,13H,2-3,9-10,12H2,1H3.
What are the key properties of [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 446.93 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46165072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).