propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C15H19NO4S — CID 139819487

IUPACpropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)C=C1CSc2c(C(=O)OC(C)C)c(C)cn21
InChIInChI=1S/C15H19NO4S/c1-5-19-12(17)6-11-8-21-14-13(10(4)7-16(11)14)15(18)20-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyYKEJFZDODBJRMN-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.87
Rot. Bonds4

About propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819487) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819487
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namepropan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)C=C1CSc2c(C(=O)OC(C)C)c(C)cn21
InChIInChI=1S/C15H19NO4S/c1-5-19-12(17)6-11-8-21-14-13(10(4)7-16(11)14)15(18)20-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyYKEJFZDODBJRMN-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819487) is propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCOC(=O)C=C1CSc2c(C(=O)OC(C)C)c(C)cn21.
What is the InChIKey of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is YKEJFZDODBJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-5-19-12(17)6-11-8-21-14-13(10(4)7-16(11)14)15(18)20-9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).