methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate

C16H15N3O5S2 — CID 75465176

IUPACmethyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3sc(=O)[nH]c3SC(C(N)=O)C2C(N)=O)cc1
InChIInChI=1S/C16H15N3O5S2/c1-24-15(22)7-4-2-6(3-5-7)8-9(12(17)20)10(13(18)21)25-14-11(8)26-16(23)19-14/h2-5,8-10H,1H3,(H2,17,20)(H2,18,21)(H,19,23)
InChIKeyFDRDLEDRBRPMKE-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.42
Rot. Bonds4

About methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate

methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate (PubChem CID 75465176) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
PubChem CID75465176
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Namemethyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3sc(=O)[nH]c3SC(C(N)=O)C2C(N)=O)cc1
InChIInChI=1S/C16H15N3O5S2/c1-24-15(22)7-4-2-6(3-5-7)8-9(12(17)20)10(13(18)21)25-14-11(8)26-16(23)19-14/h2-5,8-10H,1H3,(H2,17,20)(H2,18,21)(H,19,23)
InChIKeyFDRDLEDRBRPMKE-UHFFFAOYSA-N
XLogP0.42
TPSA145.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzoate
CID 99804178
methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate
CID 11920805
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-carboxylic acid
CID 4969913
(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
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
7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
CID 4193109
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 23884716
ethyl 4-[(9S)-9-(4-tert-butylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78579340
dimethyl 7-(3,4-dimethoxyphenyl)-2-sulfanylidene-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 18866019
ethyl 4-[(1R,8R,9R)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19251394
dimethyl 2-oxo-7-(4-phenylmethoxyphenyl)-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 4870651

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate?
The IUPAC name of methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate (CID 75465176) is methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate.
What is the SMILES notation for methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate?
The canonical SMILES for methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate is COC(=O)c1ccc(C2c3sc(=O)[nH]c3SC(C(N)=O)C2C(N)=O)cc1.
What is the InChIKey of methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate?
The InChIKey is FDRDLEDRBRPMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-24-15(22)7-4-2-6(3-5-7)8-9(12(17)20)10(13(18)21)25-14-11(8)26-16(23)19-14/h2-5,8-10H,1H3,(H2,17,20)(H2,18,21)(H,19,23).
What are the key properties of methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate?
methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate has a molecular weight of 393.45 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate is sourced from PubChem (CID 75465176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).