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

C20H19N3O3S — CID 5189865

IUPACN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13(2)11-14-7-9-15(10-8-14)17-12-27-20(21-17)22-19(24)16-5-3-4-6-18(16)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)
InChIKeyNBBSAPUTOKGNFQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.17
Rot. Bonds6

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

N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 5189865) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID5189865
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13(2)11-14-7-9-15(10-8-14)17-12-27-20(21-17)22-19(24)16-5-3-4-6-18(16)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24)
InChIKeyNBBSAPUTOKGNFQ-UHFFFAOYSA-N
XLogP5.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.17
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

1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 3602054
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197461
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 24555768
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4198104

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 5189865) is N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide is CC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is NBBSAPUTOKGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(2)11-14-7-9-15(10-8-14)17-12-27-20(21-17)22-19(24)16-5-3-4-6-18(16)23(25)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,24).
What are the key properties of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide?
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide has a molecular weight of 381.46 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 5189865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).