1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one

C11H17NO3S — CID 79495928

IUPAC1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C11H17NO3S/c1-4-14-11(15-5-2)10(13)6-9-7-16-8(3)12-9/h7,11H,4-6H2,1-3H3
InChIKeyYYGFHCSCMZCXQU-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.96
Rot. Bonds7

About 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one

1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one (PubChem CID 79495928) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
PubChem CID79495928
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C11H17NO3S/c1-4-14-11(15-5-2)10(13)6-9-7-16-8(3)12-9/h7,11H,4-6H2,1-3H3
InChIKeyYYGFHCSCMZCXQU-UHFFFAOYSA-N
XLogP1.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 116708071
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
3-amino-6-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 116593839
N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 116747467
3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid
CID 55123103
N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-pentan-3-ylacetamide
CID 54994512
1-(ethylamino)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 116562631
ethyl 2-(2-methyl-1,3-thiazol-4-yl)ethanimidate
CID 62798653
N,N-bis(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60653359
4-methylidene-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 66044328

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one?
The IUPAC name of 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one (CID 79495928) is 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one?
The canonical SMILES for 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one is CCOC(OCC)C(=O)Cc1csc(C)n1.
What is the InChIKey of 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one?
The InChIKey is YYGFHCSCMZCXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-4-14-11(15-5-2)10(13)6-9-7-16-8(3)12-9/h7,11H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one?
1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one has a molecular weight of 243.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one is sourced from PubChem (CID 79495928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).