dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

C23H19NO6S2 — CID 4870651

IUPACdimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)c2sc(=O)[nH]c2S1
InChIInChI=1S/C23H19NO6S2/c1-28-21(25)17-16(18-20(24-23(27)32-18)31-19(17)22(26)29-2)14-8-10-15(11-9-14)30-12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,24,27)
InChIKeyWUWGOOLUVKGKGQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.85
Rot. Bonds6

About dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (PubChem CID 4870651) has the molecular formula C23H19NO6S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
PubChem CID4870651
Molecular FormulaC23H19NO6S2
Molecular Weight469.54 g/mol
Exact Mass469.07
IUPAC Namedimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)c2sc(=O)[nH]c2S1
InChIInChI=1S/C23H19NO6S2/c1-28-21(25)17-16(18-20(24-23(27)32-18)31-19(17)22(26)29-2)14-8-10-15(11-9-14)30-12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,24,27)
InChIKeyWUWGOOLUVKGKGQ-UHFFFAOYSA-N
XLogP3.85
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (7S)-2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 40812214
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43849752
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3124586
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 19251977
methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 16585292
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CID 4870651) is dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)c2sc(=O)[nH]c2S1.
What is the InChIKey of dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The InChIKey is WUWGOOLUVKGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S2/c1-28-21(25)17-16(18-20(24-23(27)32-18)31-19(17)22(26)29-2)14-8-10-15(11-9-14)30-12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,24,27).
What are the key properties of dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is sourced from PubChem (CID 4870651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).