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

C11H13NO2S — CID 165483437

IUPAC1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C2CC2)sc1C
InChIInChI=1S/C11H13NO2S/c1-6-7(2)15-11(12-6)10(14)5-9(13)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyAHFNIGVDNKPPCQ-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.31
Rot. Bonds4

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

1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione (PubChem CID 165483437) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione
PubChem CID165483437
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C2CC2)sc1C
InChIInChI=1S/C11H13NO2S/c1-6-7(2)15-11(12-6)10(14)5-9(13)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyAHFNIGVDNKPPCQ-UHFFFAOYSA-N
XLogP2.31
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.31
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-(4-aminocyclohexyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116557313
4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 22382631
2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid
CID 82406248
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
4,5-dimethyl-N-(trideuteriomethyl)-1,3-thiazole-2-carboxamide
CID 176866006
1-(4-butylcyclohexyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 115789354
N-butyl-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696270
N-tert-butyl-2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetamide
CID 166878823
azetidin-1-yl-(4,5-dimethyl-1,3-thiazol-2-yl)methanone
CID 130660365
1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
CID 22106689
4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673743
N-tert-butyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 814106

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione (CID 165483437) is 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione is Cc1nc(C(=O)CC(=O)C2CC2)sc1C.
What is the InChIKey of 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione?
The InChIKey is AHFNIGVDNKPPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6-7(2)15-11(12-6)10(14)5-9(13)8-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione?
1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione has a molecular weight of 223.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,3-dione is sourced from PubChem (CID 165483437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).