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

C16H17NO5S2 — CID 5175993

IUPACmethyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H17NO5S2/c1-20-10-5-4-8(6-11(10)21-2)12-9(15(18)22-3)7-23-14-13(12)24-16(19)17-14/h4-6,9,12H,7H2,1-3H3,(H,17,19)
InChIKeyMTNHKYDMODWZOI-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.48
Rot. Bonds4

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

methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 5175993) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID5175993
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Namemethyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H17NO5S2/c1-20-10-5-4-8(6-11(10)21-2)12-9(15(18)22-3)7-23-14-13(12)24-16(19)17-14/h4-6,9,12H,7H2,1-3H3,(H,17,19)
InChIKeyMTNHKYDMODWZOI-UHFFFAOYSA-N
XLogP2.48
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 5175993) is methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is MTNHKYDMODWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-20-10-5-4-8(6-11(10)21-2)12-9(15(18)22-3)7-23-14-13(12)24-16(19)17-14/h4-6,9,12H,7H2,1-3H3,(H,17,19).
What are the key properties of methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-dimethoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 5175993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).