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

C12H11ClN2O3S2 — CID 4279143

IUPACmethyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2cc(Cl)ccc2OC)c1N
InChIInChI=1S/C12H11ClN2O3S2/c1-17-8-4-3-6(13)5-7(8)15-10(14)9(11(16)18-2)20-12(15)19/h3-5H,14H2,1-2H3
InChIKeyYLRLBYKVAYUEEO-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.30
Rot. Bonds3

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

methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 4279143) has the molecular formula C12H11ClN2O3S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID4279143
Molecular FormulaC12H11ClN2O3S2
Molecular Weight330.82 g/mol
Exact Mass329.99
IUPAC Namemethyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2cc(Cl)ccc2OC)c1N
InChIInChI=1S/C12H11ClN2O3S2/c1-17-8-4-3-6(13)5-7(8)15-10(14)9(11(16)18-2)20-12(15)19/h3-5H,14H2,1-2H3
InChIKeyYLRLBYKVAYUEEO-UHFFFAOYSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 4279143) is methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2cc(Cl)ccc2OC)c1N.
What is the InChIKey of methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is YLRLBYKVAYUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S2/c1-17-8-4-3-6(13)5-7(8)15-10(14)9(11(16)18-2)20-12(15)19/h3-5H,14H2,1-2H3.
What are the key properties of methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 330.82 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4279143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).