N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide

C24H17N3O3S — CID 4854567

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)sc2c1
InChIInChI=1S/C24H17N3O3S/c1-13-10-14(2)20-19(11-13)31-24(25-20)26-21(28)15-6-5-7-16(12-15)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-12H,1-2H3,(H,25,26,28)
InChIKeyIXVUXOPWKRCIRQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.97
Rot. Bonds3

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 4854567) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID4854567
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)sc2c1
InChIInChI=1S/C24H17N3O3S/c1-13-10-14(2)20-19(11-13)31-24(25-20)26-21(28)15-6-5-7-16(12-15)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-12H,1-2H3,(H,25,26,28)
InChIKeyIXVUXOPWKRCIRQ-UHFFFAOYSA-N
XLogP4.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.97
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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19197406
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
CID 5124453
3-(1,3-dioxoisoindol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1192525
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 4854567) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide is Cc1cc(C)c2nc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is IXVUXOPWKRCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-13-10-14(2)20-19(11-13)31-24(25-20)26-21(28)15-6-5-7-16(12-15)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-12H,1-2H3,(H,25,26,28).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 427.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 4854567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).