N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

C19H19N3O4S — CID 16850487

IUPACN-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-3-4-11-26-15-8-5-13(6-9-15)18(23)21-19-20-16-12-14(22(24)25)7-10-17(16)27-19/h5-10,12H,2-4,11H2,1H3,(H,20,21,23)
InChIKeyGAODWFKGWBWNKQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.03
Rot. Bonds8

About N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 16850487) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID16850487
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-3-4-11-26-15-8-5-13(6-9-15)18(23)21-19-20-16-12-14(22(24)25)7-10-17(16)27-19/h5-10,12H,2-4,11H2,1H3,(H,20,21,23)
InChIKeyGAODWFKGWBWNKQ-UHFFFAOYSA-N
XLogP5.03
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 16850487) is N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is GAODWFKGWBWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-3-4-11-26-15-8-5-13(6-9-15)18(23)21-19-20-16-12-14(22(24)25)7-10-17(16)27-19/h5-10,12H,2-4,11H2,1H3,(H,20,21,23).
What are the key properties of N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 385.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 16850487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).