propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C16H22N2O3S2 — CID 67755314

IUPACpropan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)N3CCSCC3)N2CC1
InChIInChI=1S/C16H22N2O3S2/c1-11(2)21-16(20)13-3-4-18-12(10-23-15(13)18)9-14(19)17-5-7-22-8-6-17/h9,11H,3-8,10H2,1-2H3
InChIKeyYIILNGILWFJJLL-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.06
Rot. Bonds3

About propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 67755314) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID67755314
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Namepropan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)N3CCSCC3)N2CC1
InChIInChI=1S/C16H22N2O3S2/c1-11(2)21-16(20)13-3-4-18-12(10-23-15(13)18)9-14(19)17-5-7-22-8-6-17/h9,11H,3-8,10H2,1-2H3
InChIKeyYIILNGILWFJJLL-UHFFFAOYSA-N
XLogP2.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.06
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-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 67755314) is propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(=CC(=O)N3CCSCC3)N2CC1.
What is the InChIKey of propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is YIILNGILWFJJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-11(2)21-16(20)13-3-4-18-12(10-23-15(13)18)9-14(19)17-5-7-22-8-6-17/h9,11H,3-8,10H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 2.06, 3 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-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 67755314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).