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

C14H14N4O4S — CID 126142806

IUPAC1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C14H14N4O4S/c19-6-5-15-13(22)16-8-1-2-9-10(7-8)23-14(17-9)18-11(20)3-4-12(18)21/h1-2,7,19H,3-6H2,(H2,15,16,22)
InChIKeyUYVZEKFUGWDGIE-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.06
Rot. Bonds4

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

1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea (PubChem CID 126142806) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
PubChem CID126142806
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C14H14N4O4S/c19-6-5-15-13(22)16-8-1-2-9-10(7-8)23-14(17-9)18-11(20)3-4-12(18)21/h1-2,7,19H,3-6H2,(H2,15,16,22)
InChIKeyUYVZEKFUGWDGIE-UHFFFAOYSA-N
XLogP1.06
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
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-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
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
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
CID 126154439
1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
CID 126138217
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 126136195
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
CID 126142980
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea (CID 126142806) is 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea is O=C(NCCO)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1.
What is the InChIKey of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is UYVZEKFUGWDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c19-6-5-15-13(22)16-8-1-2-9-10(7-8)23-14(17-9)18-11(20)3-4-12(18)21/h1-2,7,19H,3-6H2,(H2,15,16,22).
What are the key properties of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea?
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 334.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 126142806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).