N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide

C23H25BrClN3O4S — CID 141316341

IUPACN-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
SMILESBr.COc1ccccc1C(=O)Nc1nc(C(C)(C)C)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H24ClN3O4S.BrH/c1-23(2,3)20-19(17(13-27(29)30)14-9-11-15(24)12-10-14)32-22(25-20)26-21(28)16-7-5-6-8-18(16)31-4;/h5-12,17H,13H2,1-4H3,(H,25,26,28);1H
InChIKeyWLQVDLGVLOWMPC-UHFFFAOYSA-N
MW554.89 g/mol
LogP6.34
Rot. Bonds7

About N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide (PubChem CID 141316341) has the molecular formula C23H25BrClN3O4S and a molecular weight of 554.89 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
PubChem CID141316341
Molecular FormulaC23H25BrClN3O4S
Molecular Weight554.89 g/mol
Exact Mass553.04
IUPAC NameN-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
SMILESBr.COc1ccccc1C(=O)Nc1nc(C(C)(C)C)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H24ClN3O4S.BrH/c1-23(2,3)20-19(17(13-27(29)30)14-9-11-15(24)12-10-14)32-22(25-20)26-21(28)16-7-5-6-8-18(16)31-4;/h5-12,17H,13H2,1-4H3,(H,25,26,28);1H
InChIKeyWLQVDLGVLOWMPC-UHFFFAOYSA-N
XLogP6.34
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.89
LogP ≤ 56.34
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

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide
CID 71627013
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71626014
N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 141352348
N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 175388617
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
N-[6-[2-(4-chlorophenyl)ethylamino]pyridazin-3-yl]-2-methoxybenzamide
CID 113043306
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7590116
N-[6-(4-chloroanilino)pyridazin-3-yl]-2-methoxybenzamide
CID 113047536
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide?
The IUPAC name of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide (CID 141316341) is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide.
What is the SMILES notation for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide?
The canonical SMILES for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide is Br.COc1ccccc1C(=O)Nc1nc(C(C)(C)C)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide?
The InChIKey is WLQVDLGVLOWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S.BrH/c1-23(2,3)20-19(17(13-27(29)30)14-9-11-15(24)12-10-14)32-22(25-20)26-21(28)16-7-5-6-8-18(16)31-4;/h5-12,17H,13H2,1-4H3,(H,25,26,28);1H.
What are the key properties of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide?
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide has a molecular weight of 554.89 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide is sourced from PubChem (CID 141316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).