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

C13H9F3N4O4S — CID 166400047

IUPAC1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C1CC(NC(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)C(=O)N1
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)24-6-2-1-3-7-9(6)19-12(25-7)20-11(23)17-5-4-8(21)18-10(5)22/h1-3,5H,4H2,(H,18,21,22)(H2,17,19,20,23)
InChIKeyIARDRUMPQGAECQ-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.73
Rot. Bonds3

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

1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 166400047) has the molecular formula C13H9F3N4O4S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID166400047
Molecular FormulaC13H9F3N4O4S
Molecular Weight374.30 g/mol
Exact Mass374.03
IUPAC Name1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C1CC(NC(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)C(=O)N1
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)24-6-2-1-3-7-9(6)19-12(25-7)20-11(23)17-5-4-8(21)18-10(5)22/h1-3,5H,4H2,(H,18,21,22)(H2,17,19,20,23)
InChIKeyIARDRUMPQGAECQ-UHFFFAOYSA-N
XLogP1.73
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 166400047) is 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is O=C1CC(NC(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)C(=O)N1.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is IARDRUMPQGAECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4S/c14-13(15,16)24-6-2-1-3-7-9(6)19-12(25-7)20-11(23)17-5-4-8(21)18-10(5)22/h1-3,5H,4H2,(H,18,21,22)(H2,17,19,20,23).
What are the key properties of 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 374.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-3-yl)-3-[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 166400047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).