N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide

C18H10ClN3O3S — CID 4621765

IUPACN-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H10ClN3O3S/c19-11-6-7-14(22(24)25)13(9-11)17(23)21-18-20-16-12-4-2-1-3-10(12)5-8-15(16)26-18/h1-9H,(H,20,21,23)
InChIKeyHTYIJIVUCIXIQM-UHFFFAOYSA-N
MW383.82 g/mol
LogP5.26
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide

N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide (PubChem CID 4621765) has the molecular formula C18H10ClN3O3S and a molecular weight of 383.82 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
PubChem CID4621765
Molecular FormulaC18H10ClN3O3S
Molecular Weight383.82 g/mol
Exact Mass383.01
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H10ClN3O3S/c19-11-6-7-14(22(24)25)13(9-11)17(23)21-18-20-16-12-4-2-1-3-10(12)5-8-15(16)26-18/h1-9H,(H,20,21,23)
InChIKeyHTYIJIVUCIXIQM-UHFFFAOYSA-N
XLogP5.26
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.82
LogP ≤ 55.26
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

N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide
CID 39299357
N-benzo[e][1,3]benzothiazol-2-yl-2,5-difluorobenzamide
CID 27185560
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193004
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 19209985
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 3629778
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 4654719
2-[(5-chloro-2-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3257929
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide (CID 4621765) is N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide is O=C(Nc1nc2c(ccc3ccccc32)s1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide?
The InChIKey is HTYIJIVUCIXIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O3S/c19-11-6-7-14(22(24)25)13(9-11)17(23)21-18-20-16-12-4-2-1-3-10(12)5-8-15(16)26-18/h1-9H,(H,20,21,23).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide?
N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide has a molecular weight of 383.82 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 4621765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).