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

C21H14ClN3O3S — CID 2165327

IUPAC3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(Cl)c4)cc3)sc2c1
InChIInChI=1S/C21H14ClN3O3S/c1-12-2-8-17-19(10-12)29-21(24-17)13-3-6-15(7-4-13)23-20(26)14-5-9-18(25(27)28)16(22)11-14/h2-11H,1H3,(H,23,26)
InChIKeyQOWDXZXSBGYPJE-UHFFFAOYSA-N
MW423.88 g/mol
LogP6.09
Rot. Bonds4

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

3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 2165327) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID2165327
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(Cl)c4)cc3)sc2c1
InChIInChI=1S/C21H14ClN3O3S/c1-12-2-8-17-19(10-12)29-21(24-17)13-3-6-15(7-4-13)23-20(26)14-5-9-18(25(27)28)16(22)11-14/h2-11H,1H3,(H,23,26)
InChIKeyQOWDXZXSBGYPJE-UHFFFAOYSA-N
XLogP6.09
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 56.09
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

3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 5234322
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
CID 2412130
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 67313299
4-chloro-1-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19577847
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide (CID 2165327) is 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(Cl)c4)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is QOWDXZXSBGYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-12-2-8-17-19(10-12)29-21(24-17)13-3-6-15(7-4-13)23-20(26)14-5-9-18(25(27)28)16(22)11-14/h2-11H,1H3,(H,23,26).
What are the key properties of 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide?
3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 423.88 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).