dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

C18H19NO6S3 — CID 18866019

IUPACdimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1Sc2[nH]c(=S)sc2C(c2ccc(OC)c(OC)c2)C1C(=O)OC
InChIInChI=1S/C18H19NO6S3/c1-22-9-6-5-8(7-10(9)23-2)11-12(16(20)24-3)14(17(21)25-4)27-15-13(11)28-18(26)19-15/h5-7,11-12,14H,1-4H3,(H,19,26)
InChIKeyGAGCWFCLYPISOZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.39
Rot. Bonds5

About dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (PubChem CID 18866019) has the molecular formula C18H19NO6S3 and a molecular weight of 441.55 g/mol. Its IUPAC name is dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
PubChem CID18866019
Molecular FormulaC18H19NO6S3
Molecular Weight441.55 g/mol
Exact Mass441.04
IUPAC Namedimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
SMILESCOC(=O)C1Sc2[nH]c(=S)sc2C(c2ccc(OC)c(OC)c2)C1C(=O)OC
InChIInChI=1S/C18H19NO6S3/c1-22-9-6-5-8(7-10(9)23-2)11-12(16(20)24-3)14(17(21)25-4)27-15-13(11)28-18(26)19-15/h5-7,11-12,14H,1-4H3,(H,19,26)
InChIKeyGAGCWFCLYPISOZ-UHFFFAOYSA-N
XLogP3.39
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 35581235
9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
CID 18865721
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
(1R,8R,9S)-8-(3-hydroxy-4-methoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 98423492
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
(1R,8R,9S)-11-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 98156924
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
4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 18865673
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
methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
CID 75465176

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CID 18866019) is dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is COC(=O)C1Sc2[nH]c(=S)sc2C(c2ccc(OC)c(OC)c2)C1C(=O)OC.
What is the InChIKey of dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
The InChIKey is GAGCWFCLYPISOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S3/c1-22-9-6-5-8(7-10(9)23-2)11-12(16(20)24-3)14(17(21)25-4)27-15-13(11)28-18(26)19-15/h5-7,11-12,14H,1-4H3,(H,19,26).
What are the key properties of dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?
dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is sourced from PubChem (CID 18866019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).