methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

C15H15NO5S2 — CID 1385101

IUPACmethyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C15H15NO5S2/c1-20-10-5-7(3-4-9(10)17)11-8(14(18)21-2)6-22-13-12(11)23-15(19)16-13/h3-5,8,11,17H,6H2,1-2H3,(H,16,19)/t8-,11-/m1/s1
InChIKeyIRKVTFDZQUAXJS-LDYMZIIASA-N
MW353.42 g/mol
LogP2.18
Rot. Bonds3

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

methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 1385101) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID1385101
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Namemethyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCOC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C15H15NO5S2/c1-20-10-5-7(3-4-9(10)17)11-8(14(18)21-2)6-22-13-12(11)23-15(19)16-13/h3-5,8,11,17H,6H2,1-2H3,(H,16,19)/t8-,11-/m1/s1
InChIKeyIRKVTFDZQUAXJS-LDYMZIIASA-N
XLogP2.18
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 23884716
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
(1R,2S,9S,10R,11S)-9-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 51026059
(1S,8S,9R)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92541600
(2R)-2-[(1S,2R,9R,10R,11S,12S,16S)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124831319
3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124767587
(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98146676
3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
CID 4621911
ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 39835936
4-[(1S,2R,9R,10S,11S,12S,16S)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124818266
(1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849261
ethyl 4-[(1R,8R,9R)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19251394

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 1385101) is methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is COC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is IRKVTFDZQUAXJS-LDYMZIIASA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-20-10-5-7(3-4-9(10)17)11-8(14(18)21-2)6-22-13-12(11)23-15(19)16-13/h3-5,8,11,17H,6H2,1-2H3,(H,16,19)/t8-,11-/m1/s1.
What are the key properties of methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 1385101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).