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

C14H18ClNS — CID 57443774

IUPAC2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole
SMILESClCc1cnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C14H18ClNS/c15-7-12-8-16-13(17-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2
InChIKeyMFCMBLARYPHIBV-UHFFFAOYSA-N
MW267.82 g/mol
LogP4.35
Rot. Bonds2

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

2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole (PubChem CID 57443774) has the molecular formula C14H18ClNS and a molecular weight of 267.82 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole
PubChem CID57443774
Molecular FormulaC14H18ClNS
Molecular Weight267.82 g/mol
Exact Mass267.08
IUPAC Name2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole
SMILESClCc1cnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C14H18ClNS/c15-7-12-8-16-13(17-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2
InChIKeyMFCMBLARYPHIBV-UHFFFAOYSA-N
XLogP4.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole (CID 57443774) is 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole is ClCc1cnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole?
The InChIKey is MFCMBLARYPHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS/c15-7-12-8-16-13(17-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2.
What are the key properties of 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole?
2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole has a molecular weight of 267.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 57443774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).