7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

C14H11NO4S2 — CID 75465152

IUPAC7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)=CSc3[nH]c(=O)sc32)cc1
InChIInChI=1S/C14H11NO4S2/c1-19-8-4-2-7(3-5-8)10-9(13(16)17)6-20-12-11(10)21-14(18)15-12/h2-6,10H,1H3,(H,15,18)(H,16,17)
InChIKeySKMPVSUASWMDQU-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.65
Rot. Bonds3

About 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (PubChem CID 75465152) has the molecular formula C14H11NO4S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
PubChem CID75465152
Molecular FormulaC14H11NO4S2
Molecular Weight321.38 g/mol
Exact Mass321.01
IUPAC Name7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)=CSc3[nH]c(=O)sc32)cc1
InChIInChI=1S/C14H11NO4S2/c1-19-8-4-2-7(3-5-8)10-9(13(16)17)6-20-12-11(10)21-14(18)15-12/h2-6,10H,1H3,(H,15,18)(H,16,17)
InChIKeySKMPVSUASWMDQU-UHFFFAOYSA-N
XLogP2.65
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
CID 39840503
2-[(1S,8S,9S)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 40629758
(1S,8R,9R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 124769375
(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 51428425
(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione
CID 132941903
dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 4870651
dimethyl (7S)-2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 40812214
7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 3736860
ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 75465148
ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 75465168
3-[(1R,2S,9S,10R,11R,12R,16S)-9-(4-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 98146610

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The IUPAC name of 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (CID 75465152) is 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The canonical SMILES for 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is COc1ccc(C2C(C(=O)O)=CSc3[nH]c(=O)sc32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The InChIKey is SKMPVSUASWMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S2/c1-19-8-4-2-7(3-5-8)10-9(13(16)17)6-20-12-11(10)21-14(18)15-12/h2-6,10H,1H3,(H,15,18)(H,16,17).
What are the key properties of 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is sourced from PubChem (CID 75465152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).