dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

C20H23NO5S — CID 1472039

IUPACdimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(C(C)(C)C)cc2)n2c1CS(=O)C2
InChIInChI=1S/C20H23NO5S/c1-20(2,3)13-8-6-12(7-9-13)17-16(19(23)26-5)15(18(22)25-4)14-10-27(24)11-21(14)17/h6-9H,10-11H2,1-5H3
InChIKeyQNIHNRPNVVZWQL-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.25
Rot. Bonds3

About dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (PubChem CID 1472039) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
PubChem CID1472039
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namedimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(C(C)(C)C)cc2)n2c1CS(=O)C2
InChIInChI=1S/C20H23NO5S/c1-20(2,3)13-8-6-12(7-9-13)17-16(19(23)26-5)15(18(22)25-4)14-10-27(24)11-21(14)17/h6-9H,10-11H2,1-5H3
InChIKeyQNIHNRPNVVZWQL-UHFFFAOYSA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (CID 1472039) is dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(C(C)(C)C)cc2)n2c1CS(=O)C2.
What is the InChIKey of dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The InChIKey is QNIHNRPNVVZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-20(2,3)13-8-6-12(7-9-13)17-16(19(23)26-5)15(18(22)25-4)14-10-27(24)11-21(14)17/h6-9H,10-11H2,1-5H3.
What are the key properties of dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-tert-butylphenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is sourced from PubChem (CID 1472039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).