4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole

C13H12ClNS — CID 63080199

IUPAC4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole
SMILESClCc1csc(C2(c3ccccc3)CC2)n1
InChIInChI=1S/C13H12ClNS/c14-8-11-9-16-12(15-11)13(6-7-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPAWGPNRMJBPHQA-UHFFFAOYSA-N
MW249.77 g/mol
LogP3.96
Rot. Bonds3

About 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole

4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole (PubChem CID 63080199) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole
PubChem CID63080199
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole
SMILESClCc1csc(C2(c3ccccc3)CC2)n1
InChIInChI=1S/C13H12ClNS/c14-8-11-9-16-12(15-11)13(6-7-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPAWGPNRMJBPHQA-UHFFFAOYSA-N
XLogP3.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(Chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole hydrochloride
CID 15945191
4-(Chloromethyl)-2-phenyl-1,3-thiazole
CID 236969
4-(Chloromethyl)-2-((4-chlorophenyl)methyl)-1,3-thiazole
CID 16777896
4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazole
CID 2063596
4-(Chloromethyl)-2-(4-fluorophenyl)-1,3-thiazole
CID 2110838
4-(Chloromethyl)-2-phenyl-1,3-thiazole hydrochloride
CID 16243675
2-(Chloromethyl)-4-phenyl-1,3-thiazole
CID 22557361
2-(Chloromethyl)-4-(4-methylphenyl)-1,3-thiazole
CID 46784136
2-Benzyl-4-chloromethylthiazole
CID 3015874
2-Benzyl-4-methyl-1,3-thiazole
CID 605121
4-(Chloromethyl)-2-(4-ethylphenyl)thiazole
CID 2466774
4-(Chloromethyl)-2-(2-fluorophenyl)-1,3-thiazole
CID 15045383

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole (CID 63080199) is 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole is ClCc1csc(C2(c3ccccc3)CC2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole?
The InChIKey is PAWGPNRMJBPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-8-11-9-16-12(15-11)13(6-7-13)10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole?
4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole has a molecular weight of 249.77 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-phenylcyclopropyl)-1,3-thiazole is sourced from PubChem (CID 63080199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).