7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate

C25H22NO5S2- — CID 4193109

IUPAC7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC(C(=O)[O-])C2C(=O)c2cccc3c2CCCC3)cc1
InChIInChI=1S/C25H23NO5S2/c1-31-15-11-9-14(10-12-15)18-19(22(24(28)29)32-23-21(18)33-25(30)26-23)20(27)17-8-4-6-13-5-2-3-7-16(13)17/h4,6,8-12,18-19,22H,2-3,5,7H2,1H3,(H,26,30)(H,28,29)/p-1
InChIKeyCXOXMHMDZVNXID-UHFFFAOYSA-M
MW480.59 g/mol
LogP3.18
Rot. Bonds5

About 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate

7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 4193109) has the molecular formula C25H22NO5S2- and a molecular weight of 480.59 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID4193109
Molecular FormulaC25H22NO5S2-
Molecular Weight480.59 g/mol
Exact Mass480.09
IUPAC Name7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC(C(=O)[O-])C2C(=O)c2cccc3c2CCCC3)cc1
InChIInChI=1S/C25H23NO5S2/c1-31-15-11-9-14(10-12-15)18-19(22(24(28)29)32-23-21(18)33-25(30)26-23)20(27)17-8-4-6-13-5-2-3-7-16(13)17/h4,6,8-12,18-19,22H,2-3,5,7H2,1H3,(H,26,30)(H,28,29)/p-1
InChIKeyCXOXMHMDZVNXID-UHFFFAOYSA-M
XLogP3.18
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate with MolForge

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Related Compounds

(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
(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
methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
CID 75465176
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 3736860
(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
(1S,2S,3R,4R,11S,13S,14S,15S,16S,23R)-4,16-bis(4-methoxyphenyl)-6,10,18,22-tetrathia-8,20-diazaheptacyclo[12.9.1.02,13.03,11.05,9.015,23.017,21]tetracosa-5(9),17(21)-diene-7,19-dione
CID 99671527
(1S,2S,3S,4S,11S,13S,14S,15R,16R,23R)-4,16-bis(4-methoxyphenyl)-6,10,18,22-tetrathia-8,20-diazaheptacyclo[12.9.1.02,13.03,11.05,9.015,23.017,21]tetracosa-5(9),17(21)-diene-7,19-dione
CID 124769083
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
methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate
CID 11920805

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate (CID 4193109) is 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate is COc1ccc(C2c3sc(=O)[nH]c3SC(C(=O)[O-])C2C(=O)c2cccc3c2CCCC3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is CXOXMHMDZVNXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23NO5S2/c1-31-15-11-9-14(10-12-15)18-19(22(24(28)29)32-23-21(18)33-25(30)26-23)20(27)17-8-4-6-13-5-2-3-7-16(13)17/h4,6,8-12,18-19,22H,2-3,5,7H2,1H3,(H,26,30)(H,28,29)/p-1.
What are the key properties of 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate?
7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 4193109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).