(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one

C23H22N4O3S2 — CID 167530598

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nn4c(C)nnc4s3)cc2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-16-24-25-22-27(16)26-23(32-22)31-15-3-14-30-20-11-7-18(8-12-20)21(28)13-6-17-4-9-19(29-2)10-5-17/h4-13H,3,14-15H2,1-2H3/b13-6+
InChIKeyKEALCEUVUPUVON-AWNIVKPZSA-N
MW466.59 g/mol
LogP4.96
Rot. Bonds10

About (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one (PubChem CID 167530598) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one
PubChem CID167530598
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nn4c(C)nnc4s3)cc2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-16-24-25-22-27(16)26-23(32-22)31-15-3-14-30-20-11-7-18(8-12-20)21(28)13-6-17-4-9-19(29-2)10-5-17/h4-13H,3,14-15H2,1-2H3/b13-6+
InChIKeyKEALCEUVUPUVON-AWNIVKPZSA-N
XLogP4.96
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one
CID 167530615
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394286
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one (CID 167530598) is (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCCCSc3nn4c(C)nnc4s3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one?
The InChIKey is KEALCEUVUPUVON-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-16-24-25-22-27(16)26-23(32-22)31-15-3-14-30-20-11-7-18(8-12-20)21(28)13-6-17-4-9-19(29-2)10-5-17/h4-13H,3,14-15H2,1-2H3/b13-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 167530598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).