1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate

C15H18N2O2S — CID 86889931

IUPAC1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C2CC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H18N2O2S/c1-9-8-13(14(18)19-11(3)12-4-5-12)10(2)17(9)15-16-6-7-20-15/h6-8,11-12H,4-5H2,1-3H3
InChIKeyFHVNCWCDTHSKIU-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.51
Rot. Bonds4

About 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate

1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate (PubChem CID 86889931) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate
PubChem CID86889931
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C2CC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H18N2O2S/c1-9-8-13(14(18)19-11(3)12-4-5-12)10(2)17(9)15-16-6-7-20-15/h6-8,11-12H,4-5H2,1-3H3
InChIKeyFHVNCWCDTHSKIU-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate?
The IUPAC name of 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate (CID 86889931) is 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate?
The canonical SMILES for 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C2CC2)c(C)n1-c1nccs1.
What is the InChIKey of 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate?
The InChIKey is FHVNCWCDTHSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-8-13(14(18)19-11(3)12-4-5-12)10(2)17(9)15-16-6-7-20-15/h6-8,11-12H,4-5H2,1-3H3.
What are the key properties of 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate?
1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 86889931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).