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

C18H14ClN3O4S — CID 1280364

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O4S/c1-2-26-16-8-5-12(9-15(16)22(24)25)17(23)21-18-20-14(10-27-18)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyRQGPUUPXQTZHIY-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.02
Rot. Bonds6

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1280364) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
PubChem CID1280364
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O4S/c1-2-26-16-8-5-12(9-15(16)22(24)25)17(23)21-18-20-14(10-27-18)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21,23)
InChIKeyRQGPUUPXQTZHIY-UHFFFAOYSA-N
XLogP5.02
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.02
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

4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide (CID 1280364) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is RQGPUUPXQTZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-2-26-16-8-5-12(9-15(16)22(24)25)17(23)21-18-20-14(10-27-18)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21,23).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 403.85 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1280364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).