5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde

C7H7F2NOS — CID 83853617

IUPAC5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1nc(C=O)sc1C(C)(F)F
InChIInChI=1S/C7H7F2NOS/c1-4-6(7(2,8)9)12-5(3-11)10-4/h3H,1-2H3
InChIKeyNNCFECJSENYZJV-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.38
Rot. Bonds2

About 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde

5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde (PubChem CID 83853617) has the molecular formula C7H7F2NOS and a molecular weight of 191.20 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde
PubChem CID83853617
Molecular FormulaC7H7F2NOS
Molecular Weight191.20 g/mol
Exact Mass191.02
IUPAC Name5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde
SMILESCc1nc(C=O)sc1C(C)(F)F
InChIInChI=1S/C7H7F2NOS/c1-4-6(7(2,8)9)12-5(3-11)10-4/h3H,1-2H3
InChIKeyNNCFECJSENYZJV-UHFFFAOYSA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.38
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 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde (CID 83853617) is 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde is Cc1nc(C=O)sc1C(C)(F)F.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is NNCFECJSENYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NOS/c1-4-6(7(2,8)9)12-5(3-11)10-4/h3H,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde?
5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 191.20 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 83853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).