3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one

C12H15NOS — CID 107382988

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one
SMILESCc1csc(CC2=CC(=O)CCCC2)n1
InChIInChI=1S/C12H15NOS/c1-9-8-15-12(13-9)7-10-4-2-3-5-11(14)6-10/h6,8H,2-5,7H2,1H3
InChIKeyLAIWYHMLZNPAOG-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.06
Rot. Bonds2

About 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one

3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one (PubChem CID 107382988) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one
PubChem CID107382988
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one
SMILESCc1csc(CC2=CC(=O)CCCC2)n1
InChIInChI=1S/C12H15NOS/c1-9-8-15-12(13-9)7-10-4-2-3-5-11(14)6-10/h6,8H,2-5,7H2,1H3
InChIKeyLAIWYHMLZNPAOG-UHFFFAOYSA-N
XLogP3.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one (CID 107382988) is 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one is Cc1csc(CC2=CC(=O)CCCC2)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one?
The InChIKey is LAIWYHMLZNPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-8-15-12(13-9)7-10-4-2-3-5-11(14)6-10/h6,8H,2-5,7H2,1H3.
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one?
3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one has a molecular weight of 221.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).