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

C16H9Cl2N3O3S — CID 2314903

IUPAC4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-4-1-9(2-5-11)13-8-25-16(19-13)20-15(22)10-3-6-12(18)14(7-10)21(23)24/h1-8H,(H,19,20,22)
InChIKeyBNKOJIOOYANVOS-UHFFFAOYSA-N
MW394.24 g/mol
LogP5.28
Rot. Bonds4

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

4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 2314903) has the molecular formula C16H9Cl2N3O3S and a molecular weight of 394.24 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID2314903
Molecular FormulaC16H9Cl2N3O3S
Molecular Weight394.24 g/mol
Exact Mass392.97
IUPAC Name4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9Cl2N3O3S/c17-11-4-1-9(2-5-11)13-8-25-16(19-13)20-15(22)10-3-6-12(18)14(7-10)21(23)24/h1-8H,(H,19,20,22)
InChIKeyBNKOJIOOYANVOS-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

4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3,4-dichlorobenzamide
CID 28861353
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
CID 26176205

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 2314903) is 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is BNKOJIOOYANVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3S/c17-11-4-1-9(2-5-11)13-8-25-16(19-13)20-15(22)10-3-6-12(18)14(7-10)21(23)24/h1-8H,(H,19,20,22).
What are the key properties of 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-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 4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 2314903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).