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

C12H10F2N2O2S2 — CID 3240779

IUPACethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(F)c(F)c2)c1N
InChIInChI=1S/C12H10F2N2O2S2/c1-2-18-11(17)9-10(15)16(12(19)20-9)6-3-4-7(13)8(14)5-6/h3-5H,2,15H2,1H3
InChIKeyGELYKZTYOOUMAT-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.31
Rot. Bonds3

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

ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 3240779) has the molecular formula C12H10F2N2O2S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID3240779
Molecular FormulaC12H10F2N2O2S2
Molecular Weight316.35 g/mol
Exact Mass316.02
IUPAC Nameethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(F)c(F)c2)c1N
InChIInChI=1S/C12H10F2N2O2S2/c1-2-18-11(17)9-10(15)16(12(19)20-9)6-3-4-7(13)8(14)5-6/h3-5H,2,15H2,1H3
InChIKeyGELYKZTYOOUMAT-UHFFFAOYSA-N
XLogP3.31
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 3240779) is ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(F)c(F)c2)c1N.
What is the InChIKey of ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is GELYKZTYOOUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S2/c1-2-18-11(17)9-10(15)16(12(19)20-9)6-3-4-7(13)8(14)5-6/h3-5H,2,15H2,1H3.
What are the key properties of ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 3.31, 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-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3240779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).