methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate

C16H15FN2O3S — CID 126422946

IUPACmethyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22-2)8-19(9-16)14(20)12-7-23-13(18-12)10-3-5-11(17)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyRRQSJXDZEQJOJS-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.58
Rot. Bonds3

About methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate

methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate (PubChem CID 126422946) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate
PubChem CID126422946
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Namemethyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22-2)8-19(9-16)14(20)12-7-23-13(18-12)10-3-5-11(17)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyRRQSJXDZEQJOJS-UHFFFAOYSA-N
XLogP2.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 125143108
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 17480273
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 78892405
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24614336
azepan-1-yl-[1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 17392352

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate (CID 126422946) is methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate is COC(=O)C1(C)CN(C(=O)c2csc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate?
The InChIKey is RRQSJXDZEQJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-16(15(21)22-2)8-19(9-16)14(20)12-7-23-13(18-12)10-3-5-11(17)6-4-10/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate?
methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate is sourced from PubChem (CID 126422946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).