methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

C14H13NO4S2 — CID 23884716

IUPACmethyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(O)cc1
InChIInChI=1S/C14H13NO4S2/c1-19-13(17)9-6-20-12-11(21-14(18)15-12)10(9)7-2-4-8(16)5-3-7/h2-5,9-10,16H,6H2,1H3,(H,15,18)
InChIKeyFPIMRZVYNMCOAD-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.17
Rot. Bonds2

About methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 23884716) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID23884716
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Namemethyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(O)cc1
InChIInChI=1S/C14H13NO4S2/c1-19-13(17)9-6-20-12-11(21-14(18)15-12)10(9)7-2-4-8(16)5-3-7/h2-5,9-10,16H,6H2,1H3,(H,15,18)
InChIKeyFPIMRZVYNMCOAD-UHFFFAOYSA-N
XLogP2.17
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 23884716) is methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(O)cc1.
What is the InChIKey of methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is FPIMRZVYNMCOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-19-13(17)9-6-20-12-11(21-14(18)15-12)10(9)7-2-4-8(16)5-3-7/h2-5,9-10,16H,6H2,1H3,(H,15,18).
What are the key properties of methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 23884716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).