N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide

C8H10N2O2S — CID 130686013

IUPACN-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide
SMILESCc1ncc(NC(=O)CCC=O)s1
InChIInChI=1S/C8H10N2O2S/c1-6-9-5-8(13-6)10-7(12)3-2-4-11/h4-5H,2-3H2,1H3,(H,10,12)
InChIKeySLDJKLPINXIKCB-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.37
Rot. Bonds4

About N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide

N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide (PubChem CID 130686013) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide
PubChem CID130686013
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC NameN-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide
SMILESCc1ncc(NC(=O)CCC=O)s1
InChIInChI=1S/C8H10N2O2S/c1-6-9-5-8(13-6)10-7(12)3-2-4-11/h4-5H,2-3H2,1H3,(H,10,12)
InChIKeySLDJKLPINXIKCB-UHFFFAOYSA-N
XLogP1.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide?
The IUPAC name of N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide (CID 130686013) is N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide?
The canonical SMILES for N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide is Cc1ncc(NC(=O)CCC=O)s1.
What is the InChIKey of N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide?
The InChIKey is SLDJKLPINXIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6-9-5-8(13-6)10-7(12)3-2-4-11/h4-5H,2-3H2,1H3,(H,10,12).
What are the key properties of N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide?
N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide has a molecular weight of 198.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanamide is sourced from PubChem (CID 130686013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).