1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea

C23H16N4O3S — CID 126138217

IUPAC1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C23H16N4O3S/c28-20-16-8-4-5-9-17(16)21(29)27(20)23-26-18-11-10-15(12-19(18)31-23)25-22(30)24-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,24,25,30)
InChIKeyPPXKSMMMZQMMEM-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.42
Rot. Bonds4

About 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea

1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea (PubChem CID 126138217) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
PubChem CID126138217
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C23H16N4O3S/c28-20-16-8-4-5-9-17(16)21(29)27(20)23-26-18-11-10-15(12-19(18)31-23)25-22(30)24-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,24,25,30)
InChIKeyPPXKSMMMZQMMEM-UHFFFAOYSA-N
XLogP4.42
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 126142575
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
CID 126146907
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
CID 126142296
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea (CID 126138217) is 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea is O=C(NCc1ccccc1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea?
The InChIKey is PPXKSMMMZQMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c28-20-16-8-4-5-9-17(16)21(29)27(20)23-26-18-11-10-15(12-19(18)31-23)25-22(30)24-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,24,25,30).
What are the key properties of 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea?
1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea has a molecular weight of 428.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 126138217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).