(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C21H16N2O4S — CID 2489718

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1nc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cs1
InChIInChI=1S/C21H16N2O4S/c1-13-22-16(12-28-13)11-27-21(26)15-7-8-17-18(9-15)20(25)23(19(17)24)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3
InChIKeyCGXAFBHESNJEPY-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.60
Rot. Bonds5

About (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2489718) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2489718
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1nc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cs1
InChIInChI=1S/C21H16N2O4S/c1-13-22-16(12-28-13)11-27-21(26)15-7-8-17-18(9-15)20(25)23(19(17)24)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3
InChIKeyCGXAFBHESNJEPY-UHFFFAOYSA-N
XLogP3.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188985
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55866187
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55355977
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322757

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 2489718) is (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is Cc1nc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CGXAFBHESNJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-13-22-16(12-28-13)11-27-21(26)15-7-8-17-18(9-15)20(25)23(19(17)24)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2489718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).