2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide

C20H17N3O4S — CID 40612857

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H17N3O4S/c1-22(13-4-6-14(27-2)7-5-13)19(26)12-3-8-15-16(11-12)28-20(21-15)23-17(24)9-10-18(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyVPYOIIWBRAUEIW-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.23
Rot. Bonds4

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 40612857) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID40612857
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H17N3O4S/c1-22(13-4-6-14(27-2)7-5-13)19(26)12-3-8-15-16(11-12)28-20(21-15)23-17(24)9-10-18(23)25/h3-8,11H,9-10H2,1-2H3
InChIKeyVPYOIIWBRAUEIW-UHFFFAOYSA-N
XLogP3.23
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.23
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

3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110227
2-amino-N-methyl-N-(4-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 65349067
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 27012493
2-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 1331519
2-amino-N-(4-fluorophenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349019
1-[6-(2-methyl-2,3-dihydroindole-1-carbonyl)-1,3-benzothiazol-2-yl]pyrrolidine-2,5-dione
CID 2925776
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 1278511

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide (CID 40612857) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide is COc1ccc(N(C)C(=O)c2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is VPYOIIWBRAUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-22(13-4-6-14(27-2)7-5-13)19(26)12-3-8-15-16(11-12)28-20(21-15)23-17(24)9-10-18(23)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 40612857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).