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

C16H9Cl2N3O3S — CID 4200583

IUPACN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)18)13-8-25-16(19-13)20-15(22)10-3-1-2-4-14(10)21(23)24/h1-8H,(H,19,20,22)
InChIKeyXXJYXDZWICZLJB-UHFFFAOYSA-N
MW394.24 g/mol
LogP5.28
Rot. Bonds4

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

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 4200583) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID4200583
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)18)13-8-25-16(19-13)20-15(22)10-3-1-2-4-14(10)21(23)24/h1-8H,(H,19,20,22)
InChIKeyXXJYXDZWICZLJB-UHFFFAOYSA-N
XLogP5.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.24
LogP ≤ 55.28
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

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzohydrazide;hydrobromide
CID 72698043
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 47072656
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3378105
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4622509
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 4200583) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is XXJYXDZWICZLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-11-6-5-9(7-12(11)18)13-8-25-16(19-13)20-15(22)10-3-1-2-4-14(10)21(23)24/h1-8H,(H,19,20,22).
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide has a molecular weight of 394.24 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 4200583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).