2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate

C16H25NO3S — CID 175356979

IUPAC2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate
SMILESCCCCCC(CC(C)(C)C)C(=O)OC(=O)c1cscn1
InChIInChI=1S/C16H25NO3S/c1-5-6-7-8-12(9-16(2,3)4)14(18)20-15(19)13-10-21-11-17-13/h10-12H,5-9H2,1-4H3
InChIKeyGPOPRGQPHHIUQI-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.46
Rot. Bonds7

About 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate

2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate (PubChem CID 175356979) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate
PubChem CID175356979
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate
SMILESCCCCCC(CC(C)(C)C)C(=O)OC(=O)c1cscn1
InChIInChI=1S/C16H25NO3S/c1-5-6-7-8-12(9-16(2,3)4)14(18)20-15(19)13-10-21-11-17-13/h10-12H,5-9H2,1-4H3
InChIKeyGPOPRGQPHHIUQI-UHFFFAOYSA-N
XLogP4.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-propylnonanoyl 2-propylnonanoate
CID 54359138
heptanoyl 2-octyldodecanoate
CID 135235632
tetradecanoyl 2-hexyldecanoate
CID 175257900
propanoyl 2-butylheptanoate
CID 146464284
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130914065
9,11-dipentylnonadecan-10-one
CID 174915946
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
11,13-diheptyltricosan-12-one
CID 175328104
N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 63047508

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate?
The IUPAC name of 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate (CID 175356979) is 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate is CCCCCC(CC(C)(C)C)C(=O)OC(=O)c1cscn1.
What is the InChIKey of 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate?
The InChIKey is GPOPRGQPHHIUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-6-7-8-12(9-16(2,3)4)14(18)20-15(19)13-10-21-11-17-13/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate?
2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175356979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).