3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde

C12H11F2NOS — CID 174594942

IUPAC3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)F)Sc3ccccc3N12
InChIInChI=1S/C12H11F2NOS/c13-11(14)12-6-5-8(7-16)15(12)9-3-1-2-4-10(9)17-12/h1-4,7-8,11H,5-6H2
InChIKeyRPMGPUYARIZIPY-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.92
Rot. Bonds2

About 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde

3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde (PubChem CID 174594942) has the molecular formula C12H11F2NOS and a molecular weight of 255.29 g/mol. Its IUPAC name is 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde.

Molecular Properties

Compound Name3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
PubChem CID174594942
Molecular FormulaC12H11F2NOS
Molecular Weight255.29 g/mol
Exact Mass255.05
IUPAC Name3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)F)Sc3ccccc3N12
InChIInChI=1S/C12H11F2NOS/c13-11(14)12-6-5-8(7-16)15(12)9-3-1-2-4-10(9)17-12/h1-4,7-8,11H,5-6H2
InChIKeyRPMGPUYARIZIPY-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde 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 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The IUPAC name of 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde (CID 174594942) is 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde.
What is the SMILES notation for 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The canonical SMILES for 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde is O=CC1CCC2(C(F)F)Sc3ccccc3N12.
What is the InChIKey of 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The InChIKey is RPMGPUYARIZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NOS/c13-11(14)12-6-5-8(7-16)15(12)9-3-1-2-4-10(9)17-12/h1-4,7-8,11H,5-6H2.
What are the key properties of 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde has a molecular weight of 255.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde is sourced from PubChem (CID 174594942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).