4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide

C21H15N3O5S — CID 67313299

IUPAC4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4ccc(O)c([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C21H15N3O5S/c1-29-15-7-8-16-19(11-15)30-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-18(25)17(10-13)24(27)28/h2-11,25H,1H3,(H,22,26)
InChIKeyODQIQHWZAWZOOH-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.84
Rot. Bonds5

About 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide

4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 67313299) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
PubChem CID67313299
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4ccc(O)c([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C21H15N3O5S/c1-29-15-7-8-16-19(11-15)30-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-18(25)17(10-13)24(27)28/h2-11,25H,1H3,(H,22,26)
InChIKeyODQIQHWZAWZOOH-UHFFFAOYSA-N
XLogP4.84
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 151332442
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 67311851
3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 2165327
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
CID 58342104
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451719

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide (CID 67313299) is 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide is COc1ccc2nc(-c3ccc(NC(=O)c4ccc(O)c([N+](=O)[O-])c4)cc3)sc2c1.
What is the InChIKey of 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is ODQIQHWZAWZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-29-15-7-8-16-19(11-15)30-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-18(25)17(10-13)24(27)28/h2-11,25H,1H3,(H,22,26).
What are the key properties of 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide?
4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 421.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 67313299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).