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

C15H15NO3S2 — CID 51428425

IUPAC(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-8-11(7-17)12(9-3-5-10(19-2)6-4-9)13-14(20-8)16-15(18)21-13/h3-8,11-12H,1-2H3,(H,16,18)/t8-,11-,12-/m0/s1
InChIKeyIUPMNHIVPZGHLG-UWJYBYFXSA-N
MW321.42 g/mol
LogP2.89
Rot. Bonds3

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

(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde (PubChem CID 51428425) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde.

Molecular Properties

Compound Name(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
PubChem CID51428425
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-8-11(7-17)12(9-3-5-10(19-2)6-4-9)13-14(20-8)16-15(18)21-13/h3-8,11-12H,1-2H3,(H,16,18)/t8-,11-,12-/m0/s1
InChIKeyIUPMNHIVPZGHLG-UWJYBYFXSA-N
XLogP2.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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,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,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
(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
7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 18866060
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
(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
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
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850262

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The IUPAC name of (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) is (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde.
What is the SMILES notation for (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The canonical SMILES for (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde is COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1.
What is the InChIKey of (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The InChIKey is IUPMNHIVPZGHLG-UWJYBYFXSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-8-11(7-17)12(9-3-5-10(19-2)6-4-9)13-14(20-8)16-15(18)21-13/h3-8,11-12H,1-2H3,(H,16,18)/t8-,11-,12-/m0/s1.
What are the key properties of (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde is sourced from PubChem (CID 51428425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).