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

C12H10F3NOS — CID 174584928

IUPAC3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)11-6-5-8(7-17)16(11)9-3-1-2-4-10(9)18-11/h1-4,7-8H,5-6H2
InChIKeyTUDQMUQNZSHPSN-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.22
Rot. Bonds1

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

3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde (PubChem CID 174584928) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde.

Molecular Properties

Compound Name3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
PubChem CID174584928
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESO=CC1CCC2(C(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)11-6-5-8(7-17)16(11)9-3-1-2-4-10(9)18-11/h1-4,7-8H,5-6H2
InChIKeyTUDQMUQNZSHPSN-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The IUPAC name of 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde (CID 174584928) is 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde.
What is the SMILES notation for 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The canonical SMILES for 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde is O=CC1CCC2(C(F)(F)F)Sc3ccccc3N12.
What is the InChIKey of 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The InChIKey is TUDQMUQNZSHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c13-12(14,15)11-6-5-8(7-17)16(11)9-3-1-2-4-10(9)18-11/h1-4,7-8H,5-6H2.
What are the key properties of 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde has a molecular weight of 273.28 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde is sourced from PubChem (CID 174584928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).