(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C22H17N3O5S — CID 35188985

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cs1
InChIInChI=1S/C22H17N3O5S/c1-13(26)23-22-24-16(12-31-22)11-30-21(29)15-8-6-14(7-9-15)10-25-19(27)17-4-2-3-5-18(17)20(25)28/h2-9,12H,10-11H2,1H3,(H,23,24,26)
InChIKeyOWSHYNAGJRQPOT-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.25
Rot. Bonds6

About (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 35188985) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID35188985
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cs1
InChIInChI=1S/C22H17N3O5S/c1-13(26)23-22-24-16(12-31-22)11-30-21(29)15-8-6-14(7-9-15)10-25-19(27)17-4-2-3-5-18(17)20(25)28/h2-9,12H,10-11H2,1H3,(H,23,24,26)
InChIKeyOWSHYNAGJRQPOT-UHFFFAOYSA-N
XLogP3.25
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605544
N-[4-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]thiophen-2-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87743192
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 41470422
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
(2-acetamido-1,3-thiazol-4-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9402928
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40746831
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 35188985) is (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(=O)Nc1nc(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is OWSHYNAGJRQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13(26)23-22-24-16(12-31-22)11-30-21(29)15-8-6-14(7-9-15)10-25-19(27)17-4-2-3-5-18(17)20(25)28/h2-9,12H,10-11H2,1H3,(H,23,24,26).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 435.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 35188985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).