4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one

C14H15NOS — CID 105118053

IUPAC4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
SMILESCc1cccc(CCC(=O)Cc2nccs2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-12(9-11)5-6-13(16)10-14-15-7-8-17-14/h2-4,7-9H,5-6,10H2,1H3
InChIKeyNZVSRNKVHAGVMK-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.20
Rot. Bonds5

About 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one

4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 105118053) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID105118053
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
SMILESCc1cccc(CCC(=O)Cc2nccs2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-12(9-11)5-6-13(16)10-14-15-7-8-17-14/h2-4,7-9H,5-6,10H2,1H3
InChIKeyNZVSRNKVHAGVMK-UHFFFAOYSA-N
XLogP3.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one (CID 105118053) is 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one is Cc1cccc(CCC(=O)Cc2nccs2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is NZVSRNKVHAGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-3-2-4-12(9-11)5-6-13(16)10-14-15-7-8-17-14/h2-4,7-9H,5-6,10H2,1H3.
What are the key properties of 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one?
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 245.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 105118053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).