N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide

C9H9N2O3PS — CID 141021896

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide
SMILESCc1nc(NC(=O)CC(=O)C#P=O)sc1C
InChIInChI=1S/C9H9N2O3PS/c1-5-6(2)16-9(10-5)11-8(13)3-7(12)4-15-14/h3H2,1-2H3,(H,10,11,13)
InChIKeyLVZGQHSOLVRGDI-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.91
Rot. Bonds3

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide (PubChem CID 141021896) has the molecular formula C9H9N2O3PS and a molecular weight of 256.22 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide
PubChem CID141021896
Molecular FormulaC9H9N2O3PS
Molecular Weight256.22 g/mol
Exact Mass256.01
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide
SMILESCc1nc(NC(=O)CC(=O)C#P=O)sc1C
InChIInChI=1S/C9H9N2O3PS/c1-5-6(2)16-9(10-5)11-8(13)3-7(12)4-15-14/h3H2,1-2H3,(H,10,11,13)
InChIKeyLVZGQHSOLVRGDI-UHFFFAOYSA-N
XLogP1.91
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 903546
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
CID 17191161
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-fluoro-2-methylpropanamide
CID 130165028
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4,4,4-trifluorobutanamide
CID 177797619
N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 3614282
N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 3821943
N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 4080718
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
CID 4451649
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 4606866
N-(4,5-dimethylthiazol-2-yl)-3-ketobutanamide
CID 21283676
2-diethoxyphosphoryl-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 22280413
[2-[(4,5-Dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phosphonic acid
CID 22280618

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide (CID 141021896) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide is Cc1nc(NC(=O)CC(=O)C#P=O)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide?
The InChIKey is LVZGQHSOLVRGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O3PS/c1-5-6(2)16-9(10-5)11-8(13)3-7(12)4-15-14/h3H2,1-2H3,(H,10,11,13).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide has a molecular weight of 256.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-4-(oxo-λ5-phosphanylidyne)butanamide is sourced from PubChem (CID 141021896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).