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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Related Compounds

[2-(1-methoxycyclobutyl)-1,3-thiazol-4-yl]methanamine
CID 116727873
2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
CID 116744490
ethyl 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetate
CID 116744539
[4-[2-(1-methoxycyclohexyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 116779908
4-(dimethoxymethyl)-2-(1-methoxycyclohexyl)-1,3-thiazole
CID 116744684
4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole
CID 116744349
5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
CID 116782463
1-[2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 116774708
4-tert-butyl-2-(1-methoxycyclobutyl)-1,3-thiazole
CID 116734574
1-[2-(4-methoxyoxan-4-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 116774707
4-(chloromethyl)-2-(1-methoxycyclohexyl)-6-methylpyrimidine
CID 116779068
methyl 3-[2-(1-ethoxycyclohexyl)-1,3-thiazol-4-yl]propanoate
CID 107039795

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).