3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide

C22H17N3O3S — CID 5234322

IUPAC3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)c3)sc2c1
InChIInChI=1S/C22H17N3O3S/c1-13-6-8-18-20(10-13)29-22(24-18)16-4-3-5-17(12-16)23-21(26)15-7-9-19(25(27)28)14(2)11-15/h3-12H,1-2H3,(H,23,26)
InChIKeyUDRQAUSSKJQYCJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.74
Rot. Bonds4

About 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide

3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 5234322) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID5234322
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)c3)sc2c1
InChIInChI=1S/C22H17N3O3S/c1-13-6-8-18-20(10-13)29-22(24-18)16-4-3-5-17(12-16)23-21(26)15-7-9-19(25(27)28)14(2)11-15/h3-12H,1-2H3,(H,23,26)
InChIKeyUDRQAUSSKJQYCJ-UHFFFAOYSA-N
XLogP5.74
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 2165327
3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035359
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 108792592
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 40506233
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide (CID 5234322) is 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide is Cc1ccc2nc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)c3)sc2c1.
What is the InChIKey of 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is UDRQAUSSKJQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-13-6-8-18-20(10-13)29-22(24-18)16-4-3-5-17(12-16)23-21(26)15-7-9-19(25(27)28)14(2)11-15/h3-12H,1-2H3,(H,23,26).
What are the key properties of 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 403.46 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 5234322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).