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

C11H9ClN2O2S2 — CID 3241166

IUPACmethyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N
InChIInChI=1S/C11H9ClN2O2S2/c1-16-10(15)8-9(13)14(11(17)18-8)7-4-2-3-6(12)5-7/h2-5H,13H2,1H3
InChIKeyRTDLNYADILOPHA-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.29
Rot. Bonds2

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

methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 3241166) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID3241166
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Namemethyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N
InChIInChI=1S/C11H9ClN2O2S2/c1-16-10(15)8-9(13)14(11(17)18-8)7-4-2-3-6(12)5-7/h2-5H,13H2,1H3
InChIKeyRTDLNYADILOPHA-UHFFFAOYSA-N
XLogP3.29
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.29
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

Ethyl 3-(2-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 950586
Methyl 4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolecarboxylate
CID 866382
Ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3240779
5-Thiazolecarboxylic acid, 4-amino-2,3-dihydro-3-phenyl-2-thioxo-, ethyl ester
CID 735938
Ethyl 3-(4-chlorophenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486792
Ethyl 3-(2-chlorophenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488612
Methyl 4-amino-3-(2,5-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3242071
Methyl 3-(4-chlorophenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 742072
Ethyl 3-(4-chlorophenyl)-4-methyl-2-thioxo-2,3-dihydrothiazole-5-carboxylate
CID 766311
Ethyl 4-amino-3-(2,5-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3239616
Methyl 4-amino-3-(3,4-dichlorophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 4462534
Methyl 4-amino-3-(2,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3633349

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 3241166) is methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N.
What is the InChIKey of methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is RTDLNYADILOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c1-16-10(15)8-9(13)14(11(17)18-8)7-4-2-3-6(12)5-7/h2-5H,13H2,1H3.
What are the key properties of methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 300.79 g/mol, XLogP of 3.29, 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-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3241166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).