5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

C22H21NO5S2 — CID 75465178

IUPAC5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1ccc(C2Sc3[nH]c(=O)sc3C(c3ccc(C)cc3)C2C(=O)O)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-11-4-6-12(7-5-11)16-17(21(24)25)18(29-20-19(16)30-22(26)23-20)13-8-9-14(27-2)15(10-13)28-3/h4-10,16-18H,1-3H3,(H,23,26)(H,24,25)
InChIKeyXKIJYWAZUACIJH-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.44
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (PubChem CID 75465178) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
PubChem CID75465178
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1ccc(C2Sc3[nH]c(=O)sc3C(c3ccc(C)cc3)C2C(=O)O)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-11-4-6-12(7-5-11)16-17(21(24)25)18(29-20-19(16)30-22(26)23-20)13-8-9-14(27-2)15(10-13)28-3/h4-10,16-18H,1-3H3,(H,23,26)(H,24,25)
InChIKeyXKIJYWAZUACIJH-UHFFFAOYSA-N
XLogP4.44
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,8R,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066222
(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066223
(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 35581235
(1R,8R,9R)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251600
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19254222
11-(4-bromophenyl)-8-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849863
ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate
CID 43852700
(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
(1S,8R,9S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92540129
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-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]acetic acid
CID 99729396

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (CID 75465178) is 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is COc1ccc(C2Sc3[nH]c(=O)sc3C(c3ccc(C)cc3)C2C(=O)O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The InChIKey is XKIJYWAZUACIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-11-4-6-12(7-5-11)16-17(21(24)25)18(29-20-19(16)30-22(26)23-20)13-8-9-14(27-2)15(10-13)28-3/h4-10,16-18H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is sourced from PubChem (CID 75465178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).