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

C17H11ClN4O5S — CID 19195225

IUPACN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN4O5S/c1-9-14(21(24)25)6-10(7-15(9)22(26)27)16(23)20-17-19-13(8-28-17)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,20,23)
InChIKeyWXOLEAGCDDDPKR-UHFFFAOYSA-N
MW418.82 g/mol
LogP4.84
Rot. Bonds5

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

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 19195225) has the molecular formula C17H11ClN4O5S and a molecular weight of 418.82 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
PubChem CID19195225
Molecular FormulaC17H11ClN4O5S
Molecular Weight418.82 g/mol
Exact Mass418.01
IUPAC NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN4O5S/c1-9-14(21(24)25)6-10(7-15(9)22(26)27)16(23)20-17-19-13(8-28-17)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,20,23)
InChIKeyWXOLEAGCDDDPKR-UHFFFAOYSA-N
XLogP4.84
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 54.84
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

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 112760807
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19195203
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 18102049
2,6-dichloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 35523547
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 7213251
2,6-dichloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 78868970
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 42992045
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide (CID 19195225) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is WXOLEAGCDDDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O5S/c1-9-14(21(24)25)6-10(7-15(9)22(26)27)16(23)20-17-19-13(8-28-17)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,20,23).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide?
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 418.82 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 19195225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).