N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide

C18H16FN3O4S — CID 43937945

IUPACN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C18H16FN3O4S/c1-11-3-4-12(9-15(11)22(24)25)17(23)20-18-21(7-8-26-2)14-6-5-13(19)10-16(14)27-18/h3-6,9-10H,7-8H2,1-2H3/b20-18-
InChIKeyQIOLUPARAQEQPI-ZZEZOPTASA-N
MW389.41 g/mol
LogP3.45
Rot. Bonds5

About N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide (PubChem CID 43937945) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide
PubChem CID43937945
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C18H16FN3O4S/c1-11-3-4-12(9-15(11)22(24)25)17(23)20-18-21(7-8-26-2)14-6-5-13(19)10-16(14)27-18/h3-6,9-10H,7-8H2,1-2H3/b20-18-
InChIKeyQIOLUPARAQEQPI-ZZEZOPTASA-N
XLogP3.45
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939916
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938427
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364173
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
4-[butyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4192822
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43945246

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide (CID 43937945) is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide is COCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21.
What is the InChIKey of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide?
The InChIKey is QIOLUPARAQEQPI-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-11-3-4-12(9-15(11)22(24)25)17(23)20-18-21(7-8-26-2)14-6-5-13(19)10-16(14)27-18/h3-6,9-10H,7-8H2,1-2H3/b20-18-.
What are the key properties of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide?
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide has a molecular weight of 389.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 43937945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).