ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate

C14H15FN2O3S — CID 114841042

IUPACethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1ccc(F)c(OC)c1
InChIInChI=1S/C14H15FN2O3S/c1-4-20-14(18)12-8(2)17-21-13(12)16-9-5-6-10(15)11(7-9)19-3/h5-7,16H,4H2,1-3H3
InChIKeyZZFCEXQHNSKGIL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.52
Rot. Bonds5

About ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 114841042) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID114841042
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Nameethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1ccc(F)c(OC)c1
InChIInChI=1S/C14H15FN2O3S/c1-4-20-14(18)12-8(2)17-21-13(12)16-9-5-6-10(15)11(7-9)19-3/h5-7,16H,4H2,1-3H3
InChIKeyZZFCEXQHNSKGIL-UHFFFAOYSA-N
XLogP3.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79371007
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649
ethyl 5-(3-fluoro-2-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364095
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
CID 79370989
ethyl 5-[(1-ethylpyrazol-4-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79375656
ethyl 5-[2-(methoxymethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79371639
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397206

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate (CID 114841042) is ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1Nc1ccc(F)c(OC)c1.
What is the InChIKey of ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is ZZFCEXQHNSKGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-4-20-14(18)12-8(2)17-21-13(12)16-9-5-6-10(15)11(7-9)19-3/h5-7,16H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 114841042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).