methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C11H10N2O2S2 — CID 866382

IUPACmethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C11H10N2O2S2/c1-15-10(14)8-9(12)13(11(16)17-8)7-5-3-2-4-6-7/h2-6H,12H2,1H3
InChIKeyTVSSQEDFFUGSOL-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.64
Rot. Bonds2

About methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 866382) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID866382
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Namemethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C11H10N2O2S2/c1-15-10(14)8-9(12)13(11(16)17-8)7-5-3-2-4-6-7/h2-6H,12H2,1H3
InChIKeyTVSSQEDFFUGSOL-UHFFFAOYSA-N
XLogP2.64
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.64
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 methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 866382) is methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2ccccc2)c1N.
What is the InChIKey of methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is TVSSQEDFFUGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-15-10(14)8-9(12)13(11(16)17-8)7-5-3-2-4-6-7/h2-6H,12H2,1H3.
What are the key properties of methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 266.35 g/mol, XLogP of 2.64, 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-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).