[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C22H18N4O5S — CID 55355827

IUPAC[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c2)cs1
InChIInChI=1S/C22H18N4O5S/c1-13-23-18(12-32-13)14-5-4-6-15(9-14)24-19(27)11-31-20(28)10-26-22(30)17-8-3-2-7-16(17)21(29)25-26/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,29)
InChIKeyDCWFVDBANZRQQB-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.30
Rot. Bonds6

About [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 55355827) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID55355827
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1nc(-c2cccc(NC(=O)COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c2)cs1
InChIInChI=1S/C22H18N4O5S/c1-13-23-18(12-32-13)14-5-4-6-15(9-14)24-19(27)11-31-20(28)10-26-22(30)17-8-3-2-7-16(17)21(29)25-26/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,29)
InChIKeyDCWFVDBANZRQQB-UHFFFAOYSA-N
XLogP2.30
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55356708
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
CID 55994298
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2483673
2-(4-methoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 852161
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18266558
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 30927001
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619238
2-(2-cyanophenoxy)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 30859534

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 55355827) is [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is Cc1nc(-c2cccc(NC(=O)COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c2)cs1.
What is the InChIKey of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is DCWFVDBANZRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-13-23-18(12-32-13)14-5-4-6-15(9-14)24-19(27)11-31-20(28)10-26-22(30)17-8-3-2-7-16(17)21(29)25-26/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,29).
What are the key properties of [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 450.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 55355827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).