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

C21H14N4O6S — CID 87322286

IUPACN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C21H14N4O6S/c1-31-15-7-8-16-19(11-15)32-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-17(24(27)28)18(10-13)25(29)30/h2-11H,1H3,(H,22,26)
InChIKeyNUWMMNSSBANRNI-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.04
Rot. Bonds6

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

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide (PubChem CID 87322286) has the molecular formula C21H14N4O6S and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
PubChem CID87322286
Molecular FormulaC21H14N4O6S
Molecular Weight450.43 g/mol
Exact Mass450.06
IUPAC NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C21H14N4O6S/c1-31-15-7-8-16-19(11-15)32-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-17(24(27)28)18(10-13)25(29)30/h2-11H,1H3,(H,22,26)
InChIKeyNUWMMNSSBANRNI-UHFFFAOYSA-N
XLogP5.04
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 67313299
2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 151332442
3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 2165327
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
N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
CID 58342104
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
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 N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide?
The IUPAC name of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide (CID 87322286) is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide.
What is the SMILES notation for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide?
The canonical SMILES for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide is COc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c([N+](=O)[O-])c4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide?
The InChIKey is NUWMMNSSBANRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6S/c1-31-15-7-8-16-19(11-15)32-21(23-16)12-2-5-14(6-3-12)22-20(26)13-4-9-17(24(27)28)18(10-13)25(29)30/h2-11H,1H3,(H,22,26).
What are the key properties of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide?
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide has a molecular weight of 450.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide is sourced from PubChem (CID 87322286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).