N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide

C20H13N3O4S — CID 2756593

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N3O4S/c24-17-11-13(21-19(25)12-5-8-14(9-6-12)23(26)27)7-10-15(17)20-22-16-3-1-2-4-18(16)28-20/h1-11,24H,(H,21,25)
InChIKeyIQCWGCYMNAIJIX-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.83
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide (PubChem CID 2756593) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
PubChem CID2756593
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N3O4S/c24-17-11-13(21-19(25)12-5-8-14(9-6-12)23(26)27)7-10-15(17)20-22-16-3-1-2-4-18(16)28-20/h1-11,24H,(H,21,25)
InChIKeyIQCWGCYMNAIJIX-UHFFFAOYSA-N
XLogP4.83
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
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

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 135754088
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5068021
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
CID 3120613
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide (CID 2756593) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide?
The InChIKey is IQCWGCYMNAIJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-17-11-13(21-19(25)12-5-8-14(9-6-12)23(26)27)7-10-15(17)20-22-16-3-1-2-4-18(16)28-20/h1-11,24H,(H,21,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide has a molecular weight of 391.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 2756593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).