N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide

C23H15ClN4O5S — CID 108748287

IUPACN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H15ClN4O5S/c1-13-18(10-16(27(30)31)11-21(13)28(32)33)22(29)25-15-6-4-5-14(9-15)20-12-34-23(26-20)17-7-2-3-8-19(17)24/h2-12H,1H3,(H,25,29)
InChIKeyJGGYLKOCOHXNLR-UHFFFAOYSA-N
MW494.92 g/mol
LogP6.51
Rot. Bonds6

About N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide

N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 108748287) has the molecular formula C23H15ClN4O5S and a molecular weight of 494.92 g/mol. Its IUPAC name is N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide
PubChem CID108748287
Molecular FormulaC23H15ClN4O5S
Molecular Weight494.92 g/mol
Exact Mass494.05
IUPAC NameN-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H15ClN4O5S/c1-13-18(10-16(27(30)31)11-21(13)28(32)33)22(29)25-15-6-4-5-14(9-15)20-12-34-23(26-20)17-7-2-3-8-19(17)24/h2-12H,1H3,(H,25,29)
InChIKeyJGGYLKOCOHXNLR-UHFFFAOYSA-N
XLogP6.51
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108770274
2,4-dichloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748313
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate
CID 108770246
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-cyanobenzamide
CID 108748379
2-bromo-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 108748311
2,5-dichloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859274
2-methylpropyl N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamate
CID 108748316
2,4-dichloro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 23796735
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide (CID 108748287) is N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is JGGYLKOCOHXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O5S/c1-13-18(10-16(27(30)31)11-21(13)28(32)33)22(29)25-15-6-4-5-14(9-15)20-12-34-23(26-20)17-7-2-3-8-19(17)24/h2-12H,1H3,(H,25,29).
What are the key properties of N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide?
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 494.92 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108748287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).