(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C13H12N2O2S — CID 47046212

IUPAC(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1csnn1
InChIInChI=1S/C13H12N2O2S/c1-9-3-6-13(17-2)11(7-9)12(16)5-4-10-8-18-15-14-10/h3-8H,1-2H3/b5-4+
InChIKeyLLMPHJWGBFCLJH-SNAWJCMRSA-N
MW260.32 g/mol
LogP2.75
Rot. Bonds4

About (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 47046212) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID47046212
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1csnn1
InChIInChI=1S/C13H12N2O2S/c1-9-3-6-13(17-2)11(7-9)12(16)5-4-10-8-18-15-14-10/h3-8H,1-2H3/b5-4+
InChIKeyLLMPHJWGBFCLJH-SNAWJCMRSA-N
XLogP2.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 47046212) is (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is COc1ccc(C)cc1C(=O)/C=C/c1csnn1.
What is the InChIKey of (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is LLMPHJWGBFCLJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-3-6-13(17-2)11(7-9)12(16)5-4-10-8-18-15-14-10/h3-8H,1-2H3/b5-4+.
What are the key properties of (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 260.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxy-5-methylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47046212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).