3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea

C21H18N4O3S — CID 126154439

IUPAC3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-2-12-24(15-6-4-3-5-7-15)20(28)22-14-8-9-16-17(13-14)29-21(23-16)25-18(26)10-11-19(25)27/h2-9,13H,1,10-12H2,(H,22,28)
InChIKeyYGWLPZRMIJUUBF-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.17
Rot. Bonds5

About 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea

3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea (PubChem CID 126154439) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
PubChem CID126154439
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-2-12-24(15-6-4-3-5-7-15)20(28)22-14-8-9-16-17(13-14)29-21(23-16)25-18(26)10-11-19(25)27/h2-9,13H,1,10-12H2,(H,22,28)
InChIKeyYGWLPZRMIJUUBF-UHFFFAOYSA-N
XLogP4.17
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea (CID 126154439) is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccccc1.
What is the InChIKey of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea?
The InChIKey is YGWLPZRMIJUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-2-12-24(15-6-4-3-5-7-15)20(28)22-14-8-9-16-17(13-14)29-21(23-16)25-18(26)10-11-19(25)27/h2-9,13H,1,10-12H2,(H,22,28).
What are the key properties of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea?
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea has a molecular weight of 406.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 126154439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).