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

C11H8F2N2O2S2 — CID 3633349

IUPACmethyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccc(F)cc2F)c1N
InChIInChI=1S/C11H8F2N2O2S2/c1-17-10(16)8-9(14)15(11(18)19-8)7-3-2-5(12)4-6(7)13/h2-4H,14H2,1H3
InChIKeyVYPHYPFZPWGGDT-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.92
Rot. Bonds2

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

methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 3633349) has the molecular formula C11H8F2N2O2S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID3633349
Molecular FormulaC11H8F2N2O2S2
Molecular Weight302.33 g/mol
Exact Mass302.00
IUPAC Namemethyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccc(F)cc2F)c1N
InChIInChI=1S/C11H8F2N2O2S2/c1-17-10(16)8-9(14)15(11(18)19-8)7-3-2-5(12)4-6(7)13/h2-4H,14H2,1H3
InChIKeyVYPHYPFZPWGGDT-UHFFFAOYSA-N
XLogP2.92
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.92
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-sulfanylidene-1,3-thiazole-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-sulfanylidene-1,3-thiazole-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-sulfanylidene-1,3-thiazole-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 methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 3633349) is methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2ccc(F)cc2F)c1N.
What is the InChIKey of methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is VYPHYPFZPWGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S2/c1-17-10(16)8-9(14)15(11(18)19-8)7-3-2-5(12)4-6(7)13/h2-4H,14H2,1H3.
What are the key properties of methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3633349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).