ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

C14H15NO4S2 — CID 53271325

IUPACethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=S)sc1-c1cccc(OC)c1OC
InChIInChI=1S/C14H15NO4S2/c1-4-19-13(16)10-12(21-14(20)15-10)8-6-5-7-9(17-2)11(8)18-3/h5-7H,4H2,1-3H3,(H,15,20)
InChIKeyDRWGHPJHQVRZSY-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.67
Rot. Bonds5

About ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (PubChem CID 53271325) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
PubChem CID53271325
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Nameethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=S)sc1-c1cccc(OC)c1OC
InChIInChI=1S/C14H15NO4S2/c1-4-19-13(16)10-12(21-14(20)15-10)8-6-5-7-9(17-2)11(8)18-3/h5-7H,4H2,1-3H3,(H,15,20)
InChIKeyDRWGHPJHQVRZSY-UHFFFAOYSA-N
XLogP3.67
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.67
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

5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
CID 53271857
ethyl 5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271349
ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271253
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
methyl 2-amino-5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271259
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
5-(2,3-dimethoxyphenyl)-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 106510751
ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate
CID 10862860
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (CID 53271325) is ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is CCOC(=O)c1[nH]c(=S)sc1-c1cccc(OC)c1OC.
What is the InChIKey of ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The InChIKey is DRWGHPJHQVRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-4-19-13(16)10-12(21-14(20)15-10)8-6-5-7-9(17-2)11(8)18-3/h5-7H,4H2,1-3H3,(H,15,20).
What are the key properties of ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53271325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).