N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide

C19H18N4O5S — CID 53269109

IUPACN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCCC(C)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C19H18N4O5S/c1-4-10(2)12-5-6-14-17(9-12)29-19(20-14)21-18(24)13-7-15(22(25)26)11(3)16(8-13)23(27)28/h5-10H,4H2,1-3H3,(H,20,21,24)
InChIKeyDSASPAXCFHNFOY-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.19
Rot. Bonds6

About N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide

N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 53269109) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
PubChem CID53269109
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCCC(C)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C19H18N4O5S/c1-4-10(2)12-5-6-14-17(9-12)29-19(20-14)21-18(24)13-7-15(22(25)26)11(3)16(8-13)23(27)28/h5-10H,4H2,1-3H3,(H,20,21,24)
InChIKeyDSASPAXCFHNFOY-UHFFFAOYSA-N
XLogP5.19
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 46491477
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
6-butan-2-yl-N-methyl-1,3-benzothiazol-2-amine
CID 89039662
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 5215417
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183

Frequently Asked Questions

What is the IUPAC name of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide (CID 53269109) is N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide is CCC(C)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is DSASPAXCFHNFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-4-10(2)12-5-6-14-17(9-12)29-19(20-14)21-18(24)13-7-15(22(25)26)11(3)16(8-13)23(27)28/h5-10H,4H2,1-3H3,(H,20,21,24).
What are the key properties of N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 414.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 53269109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).