N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide

C18H12ClN3O3S — CID 27012493

IUPACN-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C18H12ClN3O3S/c19-11-3-1-2-4-12(11)20-17(25)10-5-6-13-14(9-10)26-18(21-13)22-15(23)7-8-16(22)24/h1-6,9H,7-8H2,(H,20,25)
InChIKeyJZZRHSINCBAERS-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.86
Rot. Bonds3

About N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide

N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 27012493) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID27012493
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC NameN-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C18H12ClN3O3S/c19-11-3-1-2-4-12(11)20-17(25)10-5-6-13-14(9-10)26-18(21-13)22-15(23)7-8-16(22)24/h1-6,9H,7-8H2,(H,20,25)
InChIKeyJZZRHSINCBAERS-UHFFFAOYSA-N
XLogP3.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 1331519
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 1278511
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
2-amino-N-(3-chloro-2-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60635946
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
1-[6-(2-methyl-2,3-dihydroindole-1-carbonyl)-1,3-benzothiazol-2-yl]pyrrolidine-2,5-dione
CID 2925776
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 40612857
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide (CID 27012493) is N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccccc1Cl)c1ccc2nc(N3C(=O)CCC3=O)sc2c1.
What is the InChIKey of N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is JZZRHSINCBAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c19-11-3-1-2-4-12(11)20-17(25)10-5-6-13-14(9-10)26-18(21-13)22-15(23)7-8-16(22)24/h1-6,9H,7-8H2,(H,20,25).
What are the key properties of N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide?
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 27012493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).