N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C14H7Cl2N3O3S — CID 7193004

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H7Cl2N3O3S/c15-8-5-6-10-12(11(8)16)17-14(23-10)18-13(20)7-3-1-2-4-9(7)19(21)22/h1-6H,(H,17,18,20)
InChIKeyLCSFSPKDUSUIMG-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.76
Rot. Bonds3

About N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 7193004) has the molecular formula C14H7Cl2N3O3S and a molecular weight of 368.20 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID7193004
Molecular FormulaC14H7Cl2N3O3S
Molecular Weight368.20 g/mol
Exact Mass366.96
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H7Cl2N3O3S/c15-8-5-6-10-12(11(8)16)17-14(23-10)18-13(20)7-3-1-2-4-9(7)19(21)22/h1-6H,(H,17,18,20)
InChIKeyLCSFSPKDUSUIMG-UHFFFAOYSA-N
XLogP4.76
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.76
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-(4,5-dichloro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 40619545
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
CID 4621765
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 2150730
4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 19209985
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041455
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 7193004) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide is O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is LCSFSPKDUSUIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O3S/c15-8-5-6-10-12(11(8)16)17-14(23-10)18-13(20)7-3-1-2-4-9(7)19(21)22/h1-6H,(H,17,18,20).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 368.20 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 7193004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).