2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid

C17H17N3O4S — CID 43861057

IUPAC2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)c(NC2CC(=O)N(c3nc(CC(=O)O)cs3)C2=O)c1
InChIInChI=1S/C17H17N3O4S/c1-9-3-4-10(2)12(5-9)19-13-7-14(21)20(16(13)24)17-18-11(8-25-17)6-15(22)23/h3-5,8,13,19H,6-7H2,1-2H3,(H,22,23)
InChIKeyOIWKHBBDTHHZBX-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.13
Rot. Bonds5

About 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43861057) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID43861057
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C)c(NC2CC(=O)N(c3nc(CC(=O)O)cs3)C2=O)c1
InChIInChI=1S/C17H17N3O4S/c1-9-3-4-10(2)12(5-9)19-13-7-14(21)20(16(13)24)17-18-11(8-25-17)6-15(22)23/h3-5,8,13,19H,6-7H2,1-2H3,(H,22,23)
InChIKeyOIWKHBBDTHHZBX-UHFFFAOYSA-N
XLogP2.13
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 43844310
2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80576426
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43860739
(3R)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 51860137
2-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-yl]acetic acid
CID 61070368
1-cyclopentyl-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 43637342
2-[2-(2-fluoro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 62308557
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 16793348
(3R)-3-(2-methoxy-5-methylanilino)-1-phenylpyrrolidine-2,5-dione
CID 1225051
2-[2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575566
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid (CID 43861057) is 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(C)c(NC2CC(=O)N(c3nc(CC(=O)O)cs3)C2=O)c1.
What is the InChIKey of 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OIWKHBBDTHHZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-3-4-10(2)12(5-9)19-13-7-14(21)20(16(13)24)17-18-11(8-25-17)6-15(22)23/h3-5,8,13,19H,6-7H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 359.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,5-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43861057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).