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

C16H14N2O8S2 — CID 27290224

IUPACdimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@H]1C(=O)OC
InChIInChI=1S/C16H14N2O8S2/c1-25-14(20)10-9(7-5-6(18(23)24)3-4-8(7)19)11-13(17-16(22)28-11)27-12(10)15(21)26-2/h3-5,9-10,12,19H,1-2H3,(H,17,22)/t9-,10+,12-/m1/s1
InChIKeyKEVXQYVXTVVSMH-JFGNBEQYSA-N
MW426.43 g/mol
LogP1.62
Rot. Bonds4

About 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

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 (PubChem CID 27290224) has the molecular formula C16H14N2O8S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
PubChem CID27290224
Molecular FormulaC16H14N2O8S2
Molecular Weight426.43 g/mol
Exact Mass426.02
IUPAC Namedimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@H]1C(=O)OC
InChIInChI=1S/C16H14N2O8S2/c1-25-14(20)10-9(7-5-6(18(23)24)3-4-8(7)19)11-13(17-16(22)28-11)27-12(10)15(21)26-2/h3-5,9-10,12,19H,1-2H3,(H,17,22)/t9-,10+,12-/m1/s1
InChIKeyKEVXQYVXTVVSMH-JFGNBEQYSA-N
XLogP1.62
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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,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
dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 2939882
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51525205
(1R,2S,9S,10S,11R,12R,16R)-9-(2-hydroxy-5-nitrophenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769342
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
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
dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 18866019
(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
CID 39840554
(1S,10S,11S)-4-methoxycarbonyl-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 6592337
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is KEVXQYVXTVVSMH-JFGNBEQYSA-N. The full InChI is InChI=1S/C16H14N2O8S2/c1-25-14(20)10-9(7-5-6(18(23)24)3-4-8(7)19)11-13(17-16(22)28-11)27-12(10)15(21)26-2/h3-5,9-10,12,19H,1-2H3,(H,17,22)/t9-,10+,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27290224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).