(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C19H20N2O4S — CID 35601337

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCCc1nc(COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cs1
InChIInChI=1S/C19H20N2O4S/c1-3-16-20-13(11-26-16)10-25-17(22)5-4-8-21-18(23)14-7-6-12(2)9-15(14)19(21)24/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyNRJCVAHQLBFCST-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.13
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 35601337) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID35601337
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCCc1nc(COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cs1
InChIInChI=1S/C19H20N2O4S/c1-3-16-20-13(11-26-16)10-25-17(22)5-4-8-21-18(23)14-7-6-12(2)9-15(14)19(21)24/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyNRJCVAHQLBFCST-UHFFFAOYSA-N
XLogP3.13
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 35601337) is (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is CCc1nc(COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is NRJCVAHQLBFCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-3-16-20-13(11-26-16)10-25-17(22)5-4-8-21-18(23)14-7-6-12(2)9-15(14)19(21)24/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 372.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 35601337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).