2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one

C12H17NOS — CID 79416773

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one
SMILESCc1ncc(CC2CCCCCC2=O)s1
InChIInChI=1S/C12H17NOS/c1-9-13-8-11(15-9)7-10-5-3-2-4-6-12(10)14/h8,10H,2-7H2,1H3
InChIKeyKRERCYHZKRKHRH-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.14
Rot. Bonds2

About 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one

2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one (PubChem CID 79416773) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one
PubChem CID79416773
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one
SMILESCc1ncc(CC2CCCCCC2=O)s1
InChIInChI=1S/C12H17NOS/c1-9-13-8-11(15-9)7-10-5-3-2-4-6-12(10)14/h8,10H,2-7H2,1H3
InChIKeyKRERCYHZKRKHRH-UHFFFAOYSA-N
XLogP3.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one (CID 79416773) is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one is Cc1ncc(CC2CCCCCC2=O)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one?
The InChIKey is KRERCYHZKRKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-13-8-11(15-9)7-10-5-3-2-4-6-12(10)14/h8,10H,2-7H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one?
2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one has a molecular weight of 223.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]cycloheptan-1-one is sourced from PubChem (CID 79416773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).