[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid

C12H17N3O3S — CID 22238400

IUPAC[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESCC(C)CC1(NC(=O)O)CC2SCC(C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPEDHNLGSBRIJFW-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.24
Rot. Bonds3

About [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid

[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid (PubChem CID 22238400) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
PubChem CID22238400
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
SMILESCC(C)CC1(NC(=O)O)CC2SCC(C#N)N2C1=O
InChIInChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyPEDHNLGSBRIJFW-UHFFFAOYSA-N
XLogP1.24
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The IUPAC name of [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid (CID 22238400) is [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid.
What is the SMILES notation for [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The canonical SMILES for [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is CC(C)CC1(NC(=O)O)CC2SCC(C#N)N2C1=O.
What is the InChIKey of [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
The InChIKey is PEDHNLGSBRIJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(2)3-12(14-11(17)18)4-9-15(10(12)16)8(5-13)6-19-9/h7-9,14H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid?
[3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid has a molecular weight of 283.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid is sourced from PubChem (CID 22238400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).