2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde

C10H8ClN3OS — CID 88946989

IUPAC2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(Cl)nc2)s1
InChIInChI=1S/C10H8ClN3OS/c11-9-2-1-7(3-12-9)4-13-10-14-5-8(6-15)16-10/h1-3,5-6H,4H2,(H,13,14)
InChIKeyYNAQGDIGWUZTLA-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.62
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde

2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde (PubChem CID 88946989) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde
PubChem CID88946989
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(NCc2ccc(Cl)nc2)s1
InChIInChI=1S/C10H8ClN3OS/c11-9-2-1-7(3-12-9)4-13-10-14-5-8(6-15)16-10/h1-3,5-6H,4H2,(H,13,14)
InChIKeyYNAQGDIGWUZTLA-UHFFFAOYSA-N
XLogP2.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde (CID 88946989) is 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(NCc2ccc(Cl)nc2)s1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is YNAQGDIGWUZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-9-2-1-7(3-12-9)4-13-10-14-5-8(6-15)16-10/h1-3,5-6H,4H2,(H,13,14).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde?
2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 253.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88946989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).