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

C12H18ClNOS — CID 116782463

IUPAC5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
SMILESCOC1(c2ncc(CCl)s2)CCCCCC1
InChIInChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-9-10(8-13)16-11/h9H,2-8H2,1H3
InChIKeyKFKKMCTYCMOTJN-UHFFFAOYSA-N
MW259.80 g/mol
LogP4.08
Rot. Bonds3

About 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole

5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole (PubChem CID 116782463) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
PubChem CID116782463
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
SMILESCOC1(c2ncc(CCl)s2)CCCCCC1
InChIInChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-9-10(8-13)16-11/h9H,2-8H2,1H3
InChIKeyKFKKMCTYCMOTJN-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-methoxycycloheptyl)-5-methyl-1,3-thiazole
CID 116782796
N-[[2-(1-methoxycyclobutyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116727622
1-[2-(1-methoxycycloheptyl)-1,3-thiazol-5-yl]ethanol
CID 116775248
2-(1-methoxycyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 116744720
1-[2-(1-methoxycyclohexyl)-1,3-thiazol-5-yl]ethanone
CID 116774174
4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
CID 116744317
1-[2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 116774317
1-[2-(1-methoxycyclobutyl)-1,3-thiazol-5-yl]ethanone
CID 116727520
5-(chloromethyl)-4-ethyl-2-(1-methoxycyclohexyl)pyrimidine
CID 114205349
3-(chloromethyl)-5-(1-methoxycyclohexyl)-1,2,4-oxadiazole
CID 164649556
tert-butyl formate;5-(chloromethyl)-2-(4-fluoropiperidin-4-yl)-1,3-thiazole
CID 159823509
4-(chloromethyl)-2-(1-methoxycyclohexyl)-6-methylpyrimidine
CID 116779068

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole (CID 116782463) is 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole is COC1(c2ncc(CCl)s2)CCCCCC1.
What is the InChIKey of 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
The InChIKey is KFKKMCTYCMOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-15-12(6-4-2-3-5-7-12)11-14-9-10(8-13)16-11/h9H,2-8H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole?
5-(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 5-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole is sourced from PubChem (CID 116782463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).