(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one

C16H18N2O2S — CID 52598332

IUPAC(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCC(C)CCOc1ccc(C(=O)/C=C/c2csnn2)cc1
InChIInChI=1S/C16H18N2O2S/c1-12(2)9-10-20-15-6-3-13(4-7-15)16(19)8-5-14-11-21-18-17-14/h3-8,11-12H,9-10H2,1-2H3/b8-5+
InChIKeyRXELXLGAGVYGSL-VMPITWQZSA-N
MW302.40 g/mol
LogP3.86
Rot. Bonds7

About (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one

(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 52598332) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID52598332
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCC(C)CCOc1ccc(C(=O)/C=C/c2csnn2)cc1
InChIInChI=1S/C16H18N2O2S/c1-12(2)9-10-20-15-6-3-13(4-7-15)16(19)8-5-14-11-21-18-17-14/h3-8,11-12H,9-10H2,1-2H3/b8-5+
InChIKeyRXELXLGAGVYGSL-VMPITWQZSA-N
XLogP3.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.86
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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Related Compounds

(E)-1-(4-nitrophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 47203621
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
CID 72692966
1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 71999663
(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 59036158
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
(Z)-1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 97357706
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
CID 4732934
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
4-(3-methylbutoxy)-N,N-bis(prop-2-enyl)benzamide
CID 78784427
N-ethyl-N-[4-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 47046298
4-(4-methylpentoxy)benzoic acid
CID 22645282
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 52598332) is (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one is CC(C)CCOc1ccc(C(=O)/C=C/c2csnn2)cc1.
What is the InChIKey of (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is RXELXLGAGVYGSL-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12(2)9-10-20-15-6-3-13(4-7-15)16(19)8-5-14-11-21-18-17-14/h3-8,11-12H,9-10H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-methylbutoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 52598332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).