dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

C17H17NO5S — CID 1488431

IUPACdimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)C2
InChIInChI=1S/C17H17NO5S/c1-10-5-4-6-11(7-10)15-14(17(20)23-3)13(16(19)22-2)12-8-24(21)9-18(12)15/h4-7H,8-9H2,1-3H3
InChIKeyUPYNKYSKPKWYTI-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.26
Rot. Bonds3

About dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (PubChem CID 1488431) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
PubChem CID1488431
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namedimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)C2
InChIInChI=1S/C17H17NO5S/c1-10-5-4-6-11(7-10)15-14(17(20)23-3)13(16(19)22-2)12-8-24(21)9-18(12)15/h4-7H,8-9H2,1-3H3
InChIKeyUPYNKYSKPKWYTI-UHFFFAOYSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylic acid
CID 1472063
Dimethyl 5-(4-fluorophenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1488429
dimethyl 5-(4-chlorophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 337612
Dimethyl 5-(4-methylphenyl)-2,2-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1472036
dimethyl 5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-2lambda~4~-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1472043
dimethyl 5-(4-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1488423
Dimethyl 2,2-dioxo-5-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1488426
dimethyl 5-phenyl-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 1473406
dimethyl 5-(3-chlorophenyl)-2-oxo-2,3-dihydro-1H-2lambda~4~-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1472037
dimethyl 5-(3-fluorophenyl)-2,2-dioxo-2,3-dihydro-1H-2lambda~6~-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1472044
dimethyl 5-(4-methoxyphenyl)-2-oxo-2,3-dihydro-1H-2lambda~4~-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1488435
Dimethyl 5-(3-chlorophenyl)-2,2-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
CID 1472038

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (CID 1488431) is dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)C2.
What is the InChIKey of dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The InChIKey is UPYNKYSKPKWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-10-5-4-6-11(7-10)15-14(17(20)23-3)13(16(19)22-2)12-8-24(21)9-18(12)15/h4-7H,8-9H2,1-3H3.
What are the key properties of dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-methylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is sourced from PubChem (CID 1488431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).