2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole

C9H7ClN2S2 — CID 60553360

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole
SMILESClc1ccc(CSc2nccs2)cn1
InChIInChI=1S/C9H7ClN2S2/c10-8-2-1-7(5-12-8)6-14-9-11-3-4-13-9/h1-5H,6H2
InChIKeyRUKUPLSNPMWATN-UHFFFAOYSA-N
MW242.76 g/mol
LogP3.48
Rot. Bonds3

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole (PubChem CID 60553360) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole
PubChem CID60553360
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole
SMILESClc1ccc(CSc2nccs2)cn1
InChIInChI=1S/C9H7ClN2S2/c10-8-2-1-7(5-12-8)6-14-9-11-3-4-13-9/h1-5H,6H2
InChIKeyRUKUPLSNPMWATN-UHFFFAOYSA-N
XLogP3.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole (CID 60553360) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole is Clc1ccc(CSc2nccs2)cn1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole?
The InChIKey is RUKUPLSNPMWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-8-2-1-7(5-12-8)6-14-9-11-3-4-13-9/h1-5H,6H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole has a molecular weight of 242.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 60553360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).