4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde

C11H7ClF3N3OS — CID 58259291

IUPAC4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(NCc2cnccc2C(F)(F)F)nc1Cl
InChIInChI=1S/C11H7ClF3N3OS/c12-9-8(5-19)20-10(18-9)17-4-6-3-16-2-1-7(6)11(13,14)15/h1-3,5H,4H2,(H,17,18)
InChIKeySQLYUWJNDUTLGH-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.63
Rot. Bonds4

About 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde (PubChem CID 58259291) has the molecular formula C11H7ClF3N3OS and a molecular weight of 321.71 g/mol. Its IUPAC name is 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
PubChem CID58259291
Molecular FormulaC11H7ClF3N3OS
Molecular Weight321.71 g/mol
Exact Mass321.00
IUPAC Name4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(NCc2cnccc2C(F)(F)F)nc1Cl
InChIInChI=1S/C11H7ClF3N3OS/c12-9-8(5-19)20-10(18-9)17-4-6-3-16-2-1-7(6)11(13,14)15/h1-3,5H,4H2,(H,17,18)
InChIKeySQLYUWJNDUTLGH-UHFFFAOYSA-N
XLogP3.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde (CID 58259291) is 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(NCc2cnccc2C(F)(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is SQLYUWJNDUTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3OS/c12-9-8(5-19)20-10(18-9)17-4-6-3-16-2-1-7(6)11(13,14)15/h1-3,5H,4H2,(H,17,18).
What are the key properties of 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 321.71 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 58259291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).