1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea

C20H16N4O4S — CID 126146066

IUPAC1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H16N4O4S/c1-11(25)12-2-4-13(5-3-12)21-19(28)22-14-6-7-15-16(10-14)29-20(23-15)24-17(26)8-9-18(24)27/h2-7,10H,8-9H2,1H3,(H2,21,22,28)
InChIKeyOOYBIBGTCVQLLK-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea

1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea (PubChem CID 126146066) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
PubChem CID126146066
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H16N4O4S/c1-11(25)12-2-4-13(5-3-12)21-19(28)22-14-6-7-15-16(10-14)29-20(23-15)24-17(26)8-9-18(24)27/h2-7,10H,8-9H2,1H3,(H2,21,22,28)
InChIKeyOOYBIBGTCVQLLK-UHFFFAOYSA-N
XLogP3.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.80
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

1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
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
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 126142575
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 1278511
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
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-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 40612857

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea (CID 126146066) is 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea?
The InChIKey is OOYBIBGTCVQLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-11(25)12-2-4-13(5-3-12)21-19(28)22-14-6-7-15-16(10-14)29-20(23-15)24-17(26)8-9-18(24)27/h2-7,10H,8-9H2,1H3,(H2,21,22,28).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea?
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea has a molecular weight of 408.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 126146066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).