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

C6H5F2NOS — CID 87846809

IUPAC4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C(F)F)c(C=O)s1
InChIInChI=1S/C6H5F2NOS/c1-3-9-5(6(7)8)4(2-10)11-3/h2,6H,1H3
InChIKeyFOUGSPCHBNOKRN-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.20
Rot. Bonds2

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

4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 87846809) has the molecular formula C6H5F2NOS and a molecular weight of 177.18 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID87846809
Molecular FormulaC6H5F2NOS
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C(F)F)c(C=O)s1
InChIInChI=1S/C6H5F2NOS/c1-3-9-5(6(7)8)4(2-10)11-3/h2,6H,1H3
InChIKeyFOUGSPCHBNOKRN-UHFFFAOYSA-N
XLogP2.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.20
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 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde (CID 87846809) is 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde is Cc1nc(C(F)F)c(C=O)s1.
What is the InChIKey of 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is FOUGSPCHBNOKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NOS/c1-3-9-5(6(7)8)4(2-10)11-3/h2,6H,1H3.
What are the key properties of 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde?
4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 177.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 87846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).