N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide

C23H18N4O3S — CID 4527417

IUPACN-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
SMILESCN(c1ccccc1)c1nc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C23H18N4O3S/c1-26(19-7-3-2-4-8-19)23-25-21(15-31-23)16-10-12-18(13-11-16)24-22(28)17-6-5-9-20(14-17)27(29)30/h2-15H,1H3,(H,24,28)
InChIKeyKSDYPBAMXBTTSZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.74
Rot. Bonds6

About N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide

N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide (PubChem CID 4527417) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
PubChem CID4527417
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
SMILESCN(c1ccccc1)c1nc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C23H18N4O3S/c1-26(19-7-3-2-4-8-19)23-25-21(15-31-23)16-10-12-18(13-11-16)24-22(28)17-6-5-9-20(14-17)27(29)30/h2-15H,1H3,(H,24,28)
InChIKeyKSDYPBAMXBTTSZ-UHFFFAOYSA-N
XLogP5.74
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
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

3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
4-methyl-2-(N-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30141715
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900060
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 16745797
4-nitro-N'-phenyl-N'-(4-phenyl-1,3-thiazol-2-yl)benzohydrazide
CID 68604161
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
3-[methoxy(methyl)sulfamoyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 8534346
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide (CID 4527417) is N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide is CN(c1ccccc1)c1nc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cs1.
What is the InChIKey of N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide?
The InChIKey is KSDYPBAMXBTTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-26(19-7-3-2-4-8-19)23-25-21(15-31-23)16-10-12-18(13-11-16)24-22(28)17-6-5-9-20(14-17)27(29)30/h2-15H,1H3,(H,24,28).
What are the key properties of N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide?
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide has a molecular weight of 430.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 4527417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).