5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

C13H15N3O4S — CID 106697824

IUPAC5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)c2c(C)noc2C)nc1C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-5(9-6(2)16-20-8(9)4)14-13-15-10(12(18)19)11(21-13)7(3)17/h5H,1-4H3,(H,14,15)(H,18,19)
InChIKeyKMPRCPSTTYYQNA-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.82
Rot. Bonds5

About 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697824) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697824
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)c2c(C)noc2C)nc1C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-5(9-6(2)16-20-8(9)4)14-13-15-10(12(18)19)11(21-13)7(3)17/h5H,1-4H3,(H,14,15)(H,18,19)
InChIKeyKMPRCPSTTYYQNA-UHFFFAOYSA-N
XLogP2.82
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697309
5-acetyl-2-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696708
5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697199
5-bromo-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 79002925
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 78961580
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1,3-thiazol-2-amine
CID 79242353
methyl 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80576562
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 79232217
6-chloro-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 79241848
5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697979
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
methyl (E)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]prop-2-enoate
CID 103255492

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 106697824) is 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NC(C)c2c(C)noc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KMPRCPSTTYYQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-5(9-6(2)16-20-8(9)4)14-13-15-10(12(18)19)11(21-13)7(3)17/h5H,1-4H3,(H,14,15)(H,18,19).
What are the key properties of 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).