3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea

C23H16N4O3S — CID 126146907

IUPAC3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1
InChIInChI=1S/C23H16N4O3S/c1-26(15-7-3-2-4-8-15)22(30)24-14-11-12-18-19(13-14)31-23(25-18)27-20(28)16-9-5-6-10-17(16)21(27)29/h2-13H,1H3,(H,24,30)
InChIKeyGXKRQJZQONJLII-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.77
Rot. Bonds3

About 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea

3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea (PubChem CID 126146907) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
PubChem CID126146907
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1
InChIInChI=1S/C23H16N4O3S/c1-26(15-7-3-2-4-8-15)22(30)24-14-11-12-18-19(13-14)31-23(25-18)27-20(28)16-9-5-6-10-17(16)21(27)29/h2-13H,1H3,(H,24,30)
InChIKeyGXKRQJZQONJLII-UHFFFAOYSA-N
XLogP4.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
CID 126142296
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
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
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 126142575
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
CID 126142980
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
CID 126154439
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165
1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenylurea
CID 126146253
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea (CID 126146907) is 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea is CN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1.
What is the InChIKey of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea?
The InChIKey is GXKRQJZQONJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-26(15-7-3-2-4-8-15)22(30)24-14-11-12-18-19(13-14)31-23(25-18)27-20(28)16-9-5-6-10-17(16)21(27)29/h2-13H,1H3,(H,24,30).
What are the key properties of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea?
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea has a molecular weight of 428.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea is sourced from PubChem (CID 126146907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).