ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate

C22H14N2O4S — CID 90729257

IUPACethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate
SMILESCCOC(=O)C(=O)C(C(=O)C#Cc1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O4S/c1-2-28-22(27)20(26)19(21-24-16-5-3-4-6-18(16)29-21)17(25)12-11-14-7-9-15(13-23)10-8-14/h3-10,19H,2H2,1H3
InChIKeyBYQXEYBMDRRAQU-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.00
Rot. Bonds5

About ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate

ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate (PubChem CID 90729257) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate
PubChem CID90729257
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate
SMILESCCOC(=O)C(=O)C(C(=O)C#Cc1ccc(C#N)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O4S/c1-2-28-22(27)20(26)19(21-24-16-5-3-4-6-18(16)29-21)17(25)12-11-14-7-9-15(13-23)10-8-14/h3-10,19H,2H2,1H3
InChIKeyBYQXEYBMDRRAQU-UHFFFAOYSA-N
XLogP3.00
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8602157
ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
CID 10316412
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate (CID 90729257) is ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate is CCOC(=O)C(=O)C(C(=O)C#Cc1ccc(C#N)cc1)c1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate?
The InChIKey is BYQXEYBMDRRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4S/c1-2-28-22(27)20(26)19(21-24-16-5-3-4-6-18(16)29-21)17(25)12-11-14-7-9-15(13-23)10-8-14/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate?
ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate has a molecular weight of 402.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate is sourced from PubChem (CID 90729257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).