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

C12H11FN2O2S2 — CID 4141157

IUPACethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2F)c1N
InChIInChI=1S/C12H11FN2O2S2/c1-2-17-11(16)9-10(14)15(12(18)19-9)8-6-4-3-5-7(8)13/h3-6H,2,14H2,1H3
InChIKeyOYTRMDPBEUNBRE-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 4141157) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID4141157
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC Nameethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2F)c1N
InChIInChI=1S/C12H11FN2O2S2/c1-2-17-11(16)9-10(14)15(12(18)19-9)8-6-4-3-5-7(8)13/h3-6H,2,14H2,1H3
InChIKeyOYTRMDPBEUNBRE-UHFFFAOYSA-N
XLogP3.17
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolecarboxylate
CID 866382
Methyl 4-amino-3-(2,5-difluorophenyl)-2-thioxo-2,3-dihydrothiazole-5-carboxylate
CID 3242071
Ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3240779
Ethyl 4-(acetylamino)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 2813732
Ethyl 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 4439635
5-Thiazolecarboxylic acid, 4-amino-2,3-dihydro-3-phenyl-2-thioxo-, ethyl ester
CID 735938
Ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3100036
Methyl 4-amino-3-(3-chlorophenyl)-2-thioxo-2,3-dihydrothiazole-5-carboxylate
CID 3241166
Ethyl 4-methyl-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3695158
Ethyl 4-(methylsulfanyl)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486791
Ethyl 4-amino-3-(2,5-difluorophenyl)-2-thioxo-2,3-dihydrothiazole-5-carboxylate
CID 3239616
Ethyl 4-amino-3-(4-bromophenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 4614032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 4141157) is ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2F)c1N.
What is the InChIKey of ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is OYTRMDPBEUNBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c1-2-17-11(16)9-10(14)15(12(18)19-9)8-6-4-3-5-7(8)13/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).