(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one

C10H13NOS — CID 22572748

IUPAC(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one
SMILESCc1scnc1/C=C/C(=O)C(C)C
InChIInChI=1S/C10H13NOS/c1-7(2)10(12)5-4-9-8(3)13-6-11-9/h4-7H,1-3H3/b5-4+
InChIKeyWVVKSCVCIXPUIW-SNAWJCMRSA-N
MW195.29 g/mol
LogP2.69
Rot. Bonds3

About (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one

(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one (PubChem CID 22572748) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one
PubChem CID22572748
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one
SMILESCc1scnc1/C=C/C(=O)C(C)C
InChIInChI=1S/C10H13NOS/c1-7(2)10(12)5-4-9-8(3)13-6-11-9/h4-7H,1-3H3/b5-4+
InChIKeyWVVKSCVCIXPUIW-SNAWJCMRSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
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)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one (CID 22572748) is (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one is Cc1scnc1/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one?
The InChIKey is WVVKSCVCIXPUIW-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(2)10(12)5-4-9-8(3)13-6-11-9/h4-7H,1-3H3/b5-4+.
What are the key properties of (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one?
(E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one has a molecular weight of 195.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(5-methyl-1,3-thiazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 22572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).