propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C15H17NO5S — CID 139819427

IUPACpropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)C=C1CSc2c(C(=O)OC(C)C)cc(C=O)n21
InChIInChI=1S/C15H17NO5S/c1-4-20-13(18)6-11-8-22-14-12(15(19)21-9(2)3)5-10(7-17)16(11)14/h5-7,9H,4,8H2,1-3H3
InChIKeyKOKVMHISQRLOBI-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.38
Rot. Bonds5

About propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819427) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819427
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Namepropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)C=C1CSc2c(C(=O)OC(C)C)cc(C=O)n21
InChIInChI=1S/C15H17NO5S/c1-4-20-13(18)6-11-8-22-14-12(15(19)21-9(2)3)5-10(7-17)16(11)14/h5-7,9H,4,8H2,1-3H3
InChIKeyKOKVMHISQRLOBI-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819427) is propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCOC(=O)C=C1CSc2c(C(=O)OC(C)C)cc(C=O)n21.
What is the InChIKey of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is KOKVMHISQRLOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-4-20-13(18)6-11-8-22-14-12(15(19)21-9(2)3)5-10(7-17)16(11)14/h5-7,9H,4,8H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).