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

C12H18ClNOS — CID 116744317

IUPAC4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
SMILESCOC1(c2nc(CCl)cs2)CCCCCC1
InChIInChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-10(8-13)9-16-11/h9H,2-8H2,1H3
InChIKeyWPGAIYLZEGYWAL-UHFFFAOYSA-N
MW259.80 g/mol
LogP4.08
Rot. Bonds3

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

4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole (PubChem CID 116744317) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
PubChem CID116744317
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
SMILESCOC1(c2nc(CCl)cs2)CCCCCC1
InChIInChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-10(8-13)9-16-11/h9H,2-8H2,1H3
InChIKeyWPGAIYLZEGYWAL-UHFFFAOYSA-N
XLogP4.08
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole (CID 116744317) is 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole is COC1(c2nc(CCl)cs2)CCCCCC1.
What is the InChIKey of 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The InChIKey is WPGAIYLZEGYWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-10(8-13)9-16-11/h9H,2-8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole has a molecular weight of 259.80 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole is sourced from PubChem (CID 116744317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).