propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C11H12N2O2S — CID 139944683

IUPACpropan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)c1ccn2c1SC(C#N)C2
InChIInChI=1S/C11H12N2O2S/c1-7(2)15-11(14)9-3-4-13-6-8(5-12)16-10(9)13/h3-4,7-8H,6H2,1-2H3
InChIKeyZCBDYBKTYKDWDA-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.05
Rot. Bonds2

About propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139944683) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139944683
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namepropan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)c1ccn2c1SC(C#N)C2
InChIInChI=1S/C11H12N2O2S/c1-7(2)15-11(14)9-3-4-13-6-8(5-12)16-10(9)13/h3-4,7-8H,6H2,1-2H3
InChIKeyZCBDYBKTYKDWDA-UHFFFAOYSA-N
XLogP2.05
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139944683) is propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)c1ccn2c1SC(C#N)C2.
What is the InChIKey of propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is ZCBDYBKTYKDWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(2)15-11(14)9-3-4-13-6-8(5-12)16-10(9)13/h3-4,7-8H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139944683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).