3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine

C9H8ClN3S — CID 10130752

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine
SMILES[H]/N=c1\sccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-5,11H,6H2/b11-9-
InChIKeyRLSQXMJPNPUPPZ-LUAWRHEFSA-N
MW225.70 g/mol
LogP2.13
Rot. Bonds2

About 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine

3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine (PubChem CID 10130752) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine
PubChem CID10130752
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine
SMILES[H]/N=c1\sccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-5,11H,6H2/b11-9-
InChIKeyRLSQXMJPNPUPPZ-LUAWRHEFSA-N
XLogP2.13
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine (CID 10130752) is 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine is [H]/N=c1\sccn1Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The InChIKey is RLSQXMJPNPUPPZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-5,11H,6H2/b11-9-.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine has a molecular weight of 225.70 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 10130752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).