ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate

C18H17N3O5S — CID 3237566

IUPACethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1
InChIInChI=1S/C18H17N3O5S/c1-2-26-16(24)9-12-10-27-18(19-12)20-17(25)11-4-3-5-13(8-11)21-14(22)6-7-15(21)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,20,25)
InChIKeyJWJNMPKXLOUWKH-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.15
Rot. Bonds6

About ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3237566) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3237566
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Nameethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1
InChIInChI=1S/C18H17N3O5S/c1-2-26-16(24)9-12-10-27-18(19-12)20-17(25)11-4-3-5-13(8-11)21-14(22)6-7-15(21)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,20,25)
InChIKeyJWJNMPKXLOUWKH-UHFFFAOYSA-N
XLogP2.15
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 3237566) is ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1.
What is the InChIKey of ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is JWJNMPKXLOUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-26-16(24)9-12-10-27-18(19-12)20-17(25)11-4-3-5-13(8-11)21-14(22)6-7-15(21)23/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,20,25).
What are the key properties of ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3237566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).