[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C23H20N4O5S — CID 2090558

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O
InChIInChI=1S/C23H20N4O5S/c1-3-27-21(29)17-7-5-4-6-16(17)20(26-27)22(30)32-12-19(28)25-23-24-18(13-33-23)14-8-10-15(31-2)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,25,28)
InChIKeyDTUKUGPJZCOKJZ-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.34
Rot. Bonds7

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2090558) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2090558
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O
InChIInChI=1S/C23H20N4O5S/c1-3-27-21(29)17-7-5-4-6-16(17)20(26-27)22(30)32-12-19(28)25-23-24-18(13-33-23)14-8-10-15(31-2)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,25,28)
InChIKeyDTUKUGPJZCOKJZ-UHFFFAOYSA-N
XLogP3.34
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2090558) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is DTUKUGPJZCOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-3-27-21(29)17-7-5-4-6-16(17)20(26-27)22(30)32-12-19(28)25-23-24-18(13-33-23)14-8-10-15(31-2)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,24,25,28).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2090558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).