N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide

C19H18N4O4S — CID 2955168

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-3-4-17(24)20-13-7-5-12(6-8-13)18(25)22-19-21-15-10-9-14(23(26)27)11-16(15)28-19/h5-11H,2-4H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyIEZDARVVOLEBNN-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.59
Rot. Bonds7

About N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide

N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide (PubChem CID 2955168) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
PubChem CID2955168
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-3-4-17(24)20-13-7-5-12(6-8-13)18(25)22-19-21-15-10-9-14(23(26)27)11-16(15)28-19/h5-11H,2-4H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyIEZDARVVOLEBNN-UHFFFAOYSA-N
XLogP4.59
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide (CID 2955168) is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide is CCCCC(=O)Nc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide?
The InChIKey is IEZDARVVOLEBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-3-4-17(24)20-13-7-5-12(6-8-13)18(25)22-19-21-15-10-9-14(23(26)27)11-16(15)28-19/h5-11H,2-4H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide has a molecular weight of 398.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide is sourced from PubChem (CID 2955168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).