dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

C16H12N2O8S2 — CID 2939882

IUPACdimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1
InChIInChI=1S/C16H12N2O8S2/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/h3-5,9,19H,1-2H3,(H,17,22)
InChIKeyPVTYDKLZQBQGRH-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.89
Rot. Bonds4

About dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (PubChem CID 2939882) has the molecular formula C16H12N2O8S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
PubChem CID2939882
Molecular FormulaC16H12N2O8S2
Molecular Weight424.41 g/mol
Exact Mass424.00
IUPAC Namedimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1
InChIInChI=1S/C16H12N2O8S2/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/h3-5,9,19H,1-2H3,(H,17,22)
InChIKeyPVTYDKLZQBQGRH-UHFFFAOYSA-N
XLogP1.89
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.89
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 (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 (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
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272839
(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
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
(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
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
2-cyclopropyl-4-nitrophenol
CID 58858109
(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

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CID 2939882) is dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1.
What is the InChIKey of dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The InChIKey is PVTYDKLZQBQGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S2/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/h3-5,9,19H,1-2H3,(H,17,22).
What are the key properties of dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate has a molecular weight of 424.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is sourced from PubChem (CID 2939882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).