diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

C18H18ClNO5S2 — CID 124711209

IUPACdiethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]1C(=O)OCC
InChIInChI=1S/C18H18ClNO5S2/c1-3-24-16(21)12-11(9-5-7-10(19)8-6-9)13-15(20-18(23)27-13)26-14(12)17(22)25-4-2/h5-8,11-12,14H,3-4H2,1-2H3,(H,20,23)/t11-,12+,14+/m0/s1
InChIKeyHFMIUQYLOXFQDO-OUCADQQQSA-N
MW427.93 g/mol
LogP3.44
Rot. Bonds5

About diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (PubChem CID 124711209) has the molecular formula C18H18ClNO5S2 and a molecular weight of 427.93 g/mol. Its IUPAC name is diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
PubChem CID124711209
Molecular FormulaC18H18ClNO5S2
Molecular Weight427.93 g/mol
Exact Mass427.03
IUPAC Namediethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]1C(=O)OCC
InChIInChI=1S/C18H18ClNO5S2/c1-3-24-16(21)12-11(9-5-7-10(19)8-6-9)13-15(20-18(23)27-13)26-14(12)17(22)25-4-2/h5-8,11-12,14H,3-4H2,1-2H3,(H,20,23)/t11-,12+,14+/m0/s1
InChIKeyHFMIUQYLOXFQDO-OUCADQQQSA-N
XLogP3.44
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
ethyl 15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 75465161
methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
CID 75465176
(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
CID 99050496
(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98365372
ethyl 2-[3-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 78580893
dimethyl (5S,6R,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290222
dimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290224
dimethyl (5R,6S,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 124767380
ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 39835936
ethyl 2-[4-chloro-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 78580990
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

Frequently Asked Questions

What is the IUPAC name of diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The IUPAC name of diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CID 124711209) is diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.
What is the SMILES notation for diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The canonical SMILES for diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The InChIKey is HFMIUQYLOXFQDO-OUCADQQQSA-N. The full InChI is InChI=1S/C18H18ClNO5S2/c1-3-24-16(21)12-11(9-5-7-10(19)8-6-9)13-15(20-18(23)27-13)26-14(12)17(22)25-4-2/h5-8,11-12,14H,3-4H2,1-2H3,(H,20,23)/t11-,12+,14+/m0/s1.
What are the key properties of diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate has a molecular weight of 427.93 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is sourced from PubChem (CID 124711209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).