ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C16H18FNO2S — CID 59226310

IUPACethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(F)c2)sc1CC(C)C
InChIInChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(8-10(2)3)21-15(18-14)11-6-5-7-12(17)9-11/h5-7,9-10H,4,8H2,1-3H3
InChIKeySCNUMUNUBPKNEQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.32
Rot. Bonds5

About ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59226310) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID59226310
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(F)c2)sc1CC(C)C
InChIInChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(8-10(2)3)21-15(18-14)11-6-5-7-12(17)9-11/h5-7,9-10H,4,8H2,1-3H3
InChIKeySCNUMUNUBPKNEQ-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
Ethyl 5-acetyl-2-phenylthiazole-4-carboxylate
CID 2745356
Ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 7131013
5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 13835304
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
Diphenyl-1,3-thiazole-4-carboxylic acid
CID 11357987
6-[5-Ethoxycarbonyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]hex-5-ynoic acid
CID 166636197
Ethyl 5-ethynyl-2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 168270983
Methyl 5-ethyl-2-phenyl-1,3-thiazole-4-carboxylate
CID 2741273
2-(2,6-Difluorophenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 24279095
Methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33966350
Methyl 2-(2-fluorophenyl)-4-methyl-5-thiazolecarboxylate
CID 56666533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 59226310) is ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(F)c2)sc1CC(C)C.
What is the InChIKey of ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SCNUMUNUBPKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(8-10(2)3)21-15(18-14)11-6-5-7-12(17)9-11/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).