1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone

C12H19NOS — CID 71026114

IUPAC1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone
SMILESCCCC(CCC)c1nc(C(C)=O)cs1
InChIInChI=1S/C12H19NOS/c1-4-6-10(7-5-2)12-13-11(8-15-12)9(3)14/h8,10H,4-7H2,1-3H3
InChIKeyJGHZVLQXNQRLRS-UHFFFAOYSA-N
MW225.36 g/mol
LogP4.03
Rot. Bonds6

About 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone

1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 71026114) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone
PubChem CID71026114
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone
SMILESCCCC(CCC)c1nc(C(C)=O)cs1
InChIInChI=1S/C12H19NOS/c1-4-6-10(7-5-2)12-13-11(8-15-12)9(3)14/h8,10H,4-7H2,1-3H3
InChIKeyJGHZVLQXNQRLRS-UHFFFAOYSA-N
XLogP4.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(R)-amino(phosphanyl)methyl]-1,3-thiazol-4-yl]ethanone
CID 146247305
N-(4-acetyl-1,3-thiazol-2-yl)-2-propylpentanamide
CID 115532303
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
1-[2-[cyclohexyl(methoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 116774203
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
methyl 2-[1-[acetyl(2-methoxyethyl)amino]butyl]-1,3-thiazole-4-carboxylate
CID 101026501
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585789
1-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544424
1-(2-pentan-3-yl-1,3-thiazol-4-yl)propan-2-one
CID 118396881
1-[2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64543631
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone (CID 71026114) is 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone is CCCC(CCC)c1nc(C(C)=O)cs1.
What is the InChIKey of 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JGHZVLQXNQRLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-6-10(7-5-2)12-13-11(8-15-12)9(3)14/h8,10H,4-7H2,1-3H3.
What are the key properties of 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone?
1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 225.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptan-4-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 71026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).