7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde

C14H13NO2S3 — CID 18866060

IUPAC7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
SMILESCOc1ccc(C2c3sc(=S)[nH]c3SCC2C=O)cc1
InChIInChI=1S/C14H13NO2S3/c1-17-10-4-2-8(3-5-10)11-9(6-16)7-19-13-12(11)20-14(18)15-13/h2-6,9,11H,7H2,1H3,(H,15,18)
InChIKeyYEPYVYZAPYAKTO-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.87
Rot. Bonds3

About 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde

7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde (PubChem CID 18866060) has the molecular formula C14H13NO2S3 and a molecular weight of 323.46 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
PubChem CID18866060
Molecular FormulaC14H13NO2S3
Molecular Weight323.46 g/mol
Exact Mass323.01
IUPAC Name7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
SMILESCOc1ccc(C2c3sc(=S)[nH]c3SCC2C=O)cc1
InChIInChI=1S/C14H13NO2S3/c1-17-10-4-2-8(3-5-10)11-9(6-16)7-19-13-12(11)20-14(18)15-13/h2-6,9,11H,7H2,1H3,(H,15,18)
InChIKeyYEPYVYZAPYAKTO-UHFFFAOYSA-N
XLogP3.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
(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
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
9-(4-methoxyphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
CID 18865727
8-(4-methoxyphenyl)-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 18865978
2-(4-methoxyphenyl)oxolane-3-carbaldehyde
CID 2763136
(1R,2R)-2-(4-methoxyphenyl)cyclohex-3-ene-1,3-dicarbaldehyde
CID 102406668
(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
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
CID 10934221
(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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The IUPAC name of 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde (CID 18866060) is 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The canonical SMILES for 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde is COc1ccc(C2c3sc(=S)[nH]c3SCC2C=O)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
The InChIKey is YEPYVYZAPYAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S3/c1-17-10-4-2-8(3-5-10)11-9(6-16)7-19-13-12(11)20-14(18)15-13/h2-6,9,11H,7H2,1H3,(H,15,18).
What are the key properties of 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde?
7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde has a molecular weight of 323.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde is sourced from PubChem (CID 18866060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).