4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde

C12H10ClFN2OS — CID 80687160

IUPAC4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde
SMILESCCN(c1cccc(F)c1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H10ClFN2OS/c1-2-16(9-5-3-4-8(14)6-9)12-15-11(13)10(7-17)18-12/h3-7H,2H2,1H3
InChIKeyMHKZGGJIBMGAEL-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687160) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde
PubChem CID80687160
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde
SMILESCCN(c1cccc(F)c1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H10ClFN2OS/c1-2-16(9-5-3-4-8(14)6-9)12-15-11(13)10(7-17)18-12/h3-7H,2H2,1H3
InChIKeyMHKZGGJIBMGAEL-UHFFFAOYSA-N
XLogP3.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde (CID 80687160) is 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde is CCN(c1cccc(F)c1)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde?
The InChIKey is MHKZGGJIBMGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-2-16(9-5-3-4-8(14)6-9)12-15-11(13)10(7-17)18-12/h3-7H,2H2,1H3.
What are the key properties of 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde has a molecular weight of 284.74 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).