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

C19H19N3O4S — CID 16850485

IUPACN-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C19H19N3O4S/c1-2-3-4-10-26-15-7-5-6-13(11-15)18(23)21-19-20-16-12-14(22(24)25)8-9-17(16)27-19/h5-9,11-12H,2-4,10H2,1H3,(H,20,21,23)
InChIKeyHIMGIABLKORBJF-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.03
Rot. Bonds8

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

N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (PubChem CID 16850485) 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)-3-pentoxybenzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
PubChem CID16850485
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C19H19N3O4S/c1-2-3-4-10-26-15-7-5-6-13(11-15)18(23)21-19-20-16-12-14(22(24)25)8-9-17(16)27-19/h5-9,11-12H,2-4,10H2,1H3,(H,20,21,23)
InChIKeyHIMGIABLKORBJF-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'}

Analyze N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8670645
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (CID 16850485) is N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide.
What is the SMILES notation for N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The canonical SMILES for N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The InChIKey is HIMGIABLKORBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-3-4-10-26-15-7-5-6-13(11-15)18(23)21-19-20-16-12-14(22(24)25)8-9-17(16)27-19/h5-9,11-12H,2-4,10H2,1H3,(H,20,21,23).
What are the key properties of N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
N-(5-nitro-1,3-benzothiazol-2-yl)-3-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)-3-pentoxybenzamide is sourced from PubChem (CID 16850485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).