(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide

C9H12N2OS — CID 131232611

IUPAC(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1sc(C)nc1C
InChIInChI=1S/C9H12N2OS/c1-4-5-8(12)11-9-6(2)10-7(3)13-9/h4-5H,1-3H3,(H,11,12)/b5-4+
InChIKeyNLBXGZCZDAQYSR-SNAWJCMRSA-N
MW196.27 g/mol
LogP2.27
Rot. Bonds2

About (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide

(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide (PubChem CID 131232611) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide
PubChem CID131232611
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1sc(C)nc1C
InChIInChI=1S/C9H12N2OS/c1-4-5-8(12)11-9-6(2)10-7(3)13-9/h4-5H,1-3H3,(H,11,12)/b5-4+
InChIKeyNLBXGZCZDAQYSR-SNAWJCMRSA-N
XLogP2.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide?
The IUPAC name of (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide (CID 131232611) is (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide?
The canonical SMILES for (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide is C/C=C/C(=O)Nc1sc(C)nc1C.
What is the InChIKey of (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide?
The InChIKey is NLBXGZCZDAQYSR-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-5-8(12)11-9-6(2)10-7(3)13-9/h4-5H,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide?
(E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide has a molecular weight of 196.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-dimethyl-1,3-thiazol-5-yl)but-2-enamide is sourced from PubChem (CID 131232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).