4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide

C19H16ClN3O3S — CID 90547168

IUPAC4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1ccccc1-c1nc(C)c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H16ClN3O3S/c1-11-5-3-4-6-14(11)19-22-12(2)17(27-19)10-21-18(24)13-7-8-15(20)16(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyNZHZTFCKIMRACV-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.92
Rot. Bonds5

About 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide

4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 90547168) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID90547168
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1ccccc1-c1nc(C)c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H16ClN3O3S/c1-11-5-3-4-6-14(11)19-22-12(2)17(27-19)10-21-18(24)13-7-8-15(20)16(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyNZHZTFCKIMRACV-UHFFFAOYSA-N
XLogP4.92
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.92
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

4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzamide
CID 90547060
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzamide
CID 90546989
2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
CID 121123062
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenoxybenzamide
CID 90547190
1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547317
3,4-dichloro-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzamide
CID 90546721
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
1-(3-chloro-2-methylphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547311
4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
CID 90547511
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 71795481
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 121123486

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide (CID 90547168) is 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide is Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is NZHZTFCKIMRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-5-3-4-6-14(11)19-22-12(2)17(27-19)10-21-18(24)13-7-8-15(20)16(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 401.88 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 90547168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).