1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione

C12H17NO2S — CID 63752750

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C12H17NO2S/c1-7-11(13-8(2)16-7)9(14)6-10(15)12(3,4)5/h6H2,1-5H3
InChIKeyNBGUAZVSYUAMEV-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.95
Rot. Bonds3

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione

1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione (PubChem CID 63752750) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione
PubChem CID63752750
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C12H17NO2S/c1-7-11(13-8(2)16-7)9(14)6-10(15)12(3,4)5/h6H2,1-5H3
InChIKeyNBGUAZVSYUAMEV-UHFFFAOYSA-N
XLogP2.95
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 114022683
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110476259
2,5-dimethyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 110465467
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3-dimethylbutan-2-one
CID 65168530
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518
N-(1-hydroxybutan-2-yl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465482
2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
CID 146121809
N-(2-tert-butylphenyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110858372
methyl 4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]butanoate
CID 110465551
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110860901
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465620

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione (CID 63752750) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione is Cc1nc(C(=O)CC(=O)C(C)(C)C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is NBGUAZVSYUAMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-7-11(13-8(2)16-7)9(14)6-10(15)12(3,4)5/h6H2,1-5H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 239.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 63752750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).