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

C19H16N4O4S — CID 126143751

IUPAC1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C19H16N4O4S/c1-27-14-5-3-2-4-12(14)21-18(26)20-11-6-7-13-15(10-11)28-19(22-13)23-16(24)8-9-17(23)25/h2-7,10H,8-9H2,1H3,(H2,20,21,26)
InChIKeyVHZJZZPFTAOGAV-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.60
Rot. Bonds4

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

1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea (PubChem CID 126143751) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
PubChem CID126143751
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C19H16N4O4S/c1-27-14-5-3-2-4-12(14)21-18(26)20-11-6-7-13-15(10-11)28-19(22-13)23-16(24)8-9-17(23)25/h2-7,10H,8-9H2,1H3,(H2,20,21,26)
InChIKeyVHZJZZPFTAOGAV-UHFFFAOYSA-N
XLogP3.60
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.60
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-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
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
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 126142575
1-(2-methoxyphenyl)-3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)urea
CID 100536950
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-(2-methoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)urea
CID 100561516

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea (CID 126143751) is 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)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-methoxyphenyl)urea?
The InChIKey is VHZJZZPFTAOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-27-14-5-3-2-4-12(14)21-18(26)20-11-6-7-13-15(10-11)28-19(22-13)23-16(24)8-9-17(23)25/h2-7,10H,8-9H2,1H3,(H2,20,21,26).
What are the key properties of 1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea?
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 396.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 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-methoxyphenyl)urea is sourced from PubChem (CID 126143751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).