N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide

C20H13N3O4S — CID 4113143

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C20H13N3O4S/c24-19(15-8-4-5-9-17(15)27-14-6-2-1-3-7-14)22-20-21-16-11-10-13(23(25)26)12-18(16)28-20/h1-12H,(H,21,22,24)
InChIKeyNCJCCXZBSZECMN-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.25
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide (PubChem CID 4113143) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
PubChem CID4113143
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C20H13N3O4S/c24-19(15-8-4-5-9-17(15)27-14-6-2-1-3-7-14)22-20-21-16-11-10-13(23(25)26)12-18(16)28-20/h1-12H,(H,21,22,24)
InChIKeyNCJCCXZBSZECMN-UHFFFAOYSA-N
XLogP5.25
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
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

2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4063508
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45267313
2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5054571

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide (CID 4113143) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?
The InChIKey is NCJCCXZBSZECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-19(15-8-4-5-9-17(15)27-14-6-2-1-3-7-14)22-20-21-16-11-10-13(23(25)26)12-18(16)28-20/h1-12H,(H,21,22,24).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide has a molecular weight of 391.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 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)-2-phenoxybenzamide is sourced from PubChem (CID 4113143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).