5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide

C18H15ClFN3O4S — CID 4654105

IUPAC5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cccc(F)c21
InChIInChI=1S/C18H15ClFN3O4S/c1-2-27-9-8-22-16-13(20)4-3-5-15(16)28-18(22)21-17(24)12-10-11(19)6-7-14(12)23(25)26/h3-7,10H,2,8-9H2,1H3/b21-18-
InChIKeyHOYRNFXMZORQRH-UZYVYHOESA-N
MW423.85 g/mol
LogP4.18
Rot. Bonds6

About 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide

5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide (PubChem CID 4654105) has the molecular formula C18H15ClFN3O4S and a molecular weight of 423.85 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
PubChem CID4654105
Molecular FormulaC18H15ClFN3O4S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC Name5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cccc(F)c21
InChIInChI=1S/C18H15ClFN3O4S/c1-2-27-9-8-22-16-13(20)4-3-5-15(16)28-18(22)21-17(24)12-10-11(19)6-7-14(12)23(25)26/h3-7,10H,2,8-9H2,1H3/b21-18-
InChIKeyHOYRNFXMZORQRH-UZYVYHOESA-N
XLogP4.18
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 4186242
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 3282469
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151131
2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 41203429
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148839
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide (CID 4654105) is 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cccc(F)c21.
What is the InChIKey of 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The InChIKey is HOYRNFXMZORQRH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H15ClFN3O4S/c1-2-27-9-8-22-16-13(20)4-3-5-15(16)28-18(22)21-17(24)12-10-11(19)6-7-14(12)23(25)26/h3-7,10H,2,8-9H2,1H3/b21-18-.
What are the key properties of 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide has a molecular weight of 423.85 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide is sourced from PubChem (CID 4654105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).