2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole

C9H6Cl2N2S2 — CID 87260258

IUPAC2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole
SMILESClCc1c(Sc2nccs2)ccnc1Cl
InChIInChI=1S/C9H6Cl2N2S2/c10-5-6-7(1-2-12-8(6)11)15-9-13-3-4-14-9/h1-4H,5H2
InChIKeyNDBMJMYHEXEWNG-UHFFFAOYSA-N
MW277.20 g/mol
LogP4.08
Rot. Bonds3

About 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole

2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole (PubChem CID 87260258) has the molecular formula C9H6Cl2N2S2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole
PubChem CID87260258
Molecular FormulaC9H6Cl2N2S2
Molecular Weight277.20 g/mol
Exact Mass275.93
IUPAC Name2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole
SMILESClCc1c(Sc2nccs2)ccnc1Cl
InChIInChI=1S/C9H6Cl2N2S2/c10-5-6-7(1-2-12-8(6)11)15-9-13-3-4-14-9/h1-4H,5H2
InChIKeyNDBMJMYHEXEWNG-UHFFFAOYSA-N
XLogP4.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 54.08
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole (CID 87260258) is 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole is ClCc1c(Sc2nccs2)ccnc1Cl.
What is the InChIKey of 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole?
The InChIKey is NDBMJMYHEXEWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S2/c10-5-6-7(1-2-12-8(6)11)15-9-13-3-4-14-9/h1-4H,5H2.
What are the key properties of 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole?
2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole has a molecular weight of 277.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-(chloromethyl)-4-pyridinyl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 87260258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).