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

C22H17N3O3S — CID 3935522

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3S/c1-14-12-17(10-11-19(14)25(27)28)21(26)23-13-15-6-8-16(9-7-15)22-24-18-4-2-3-5-20(18)29-22/h2-12H,13H2,1H3,(H,23,26)
InChIKeyQCZXIBGEOZQWBK-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.11
Rot. Bonds5

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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 3935522) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID3935522
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3S/c1-14-12-17(10-11-19(14)25(27)28)21(26)23-13-15-6-8-16(9-7-15)22-24-18-4-2-3-5-20(18)29-22/h2-12H,13H2,1H3,(H,23,26)
InChIKeyQCZXIBGEOZQWBK-UHFFFAOYSA-N
XLogP5.11
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.11
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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
CID 86858155
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 108725343
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 2219076
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 5234322
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
CID 108738372
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
CID 18274650

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide (CID 3935522) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is QCZXIBGEOZQWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-12-17(10-11-19(14)25(27)28)21(26)23-13-15-6-8-16(9-7-15)22-24-18-4-2-3-5-20(18)29-22/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 403.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3935522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).