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

C14H14N2O3S2 — CID 940456

IUPAC(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H14N2O3S2/c1-19-8-4-2-7(3-5-8)10-9(12(15)17)6-20-13-11(10)21-14(18)16-13/h2-5,9-10H,6H2,1H3,(H2,15,17)(H,16,18)/t9-,10+/m0/s1
InChIKeyWNZGEMXWMYMOQV-VHSXEESVSA-N
MW322.41 g/mol
LogP1.78
Rot. Bonds3

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

(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide (PubChem CID 940456) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound Name(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
PubChem CID940456
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C(N)=O)cc1
InChIInChI=1S/C14H14N2O3S2/c1-19-8-4-2-7(3-5-8)10-9(12(15)17)6-20-13-11(10)21-14(18)16-13/h2-5,9-10H,6H2,1H3,(H2,15,17)(H,16,18)/t9-,10+/m0/s1
InChIKeyWNZGEMXWMYMOQV-VHSXEESVSA-N
XLogP1.78
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.78
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

7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 3736860
methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 23884716
methyl (6R,7S)-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 1385101
(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
7-(4-methoxyphenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
CID 75465152
(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
ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 39835936
7-(4-methoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 18866060
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide?
The IUPAC name of (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide (CID 940456) is (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide.
What is the SMILES notation for (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide?
The canonical SMILES for (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide is COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C(N)=O)cc1.
What is the InChIKey of (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide?
The InChIKey is WNZGEMXWMYMOQV-VHSXEESVSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-19-8-4-2-7(3-5-8)10-9(12(15)17)6-20-13-11(10)21-14(18)16-13/h2-5,9-10H,6H2,1H3,(H2,15,17)(H,16,18)/t9-,10+/m0/s1.
What are the key properties of (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide?
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 940456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).