N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

C16H14FN3O4S2 — CID 4551079

IUPACN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(F)ccc21
InChIInChI=1S/C16H14FN3O4S2/c1-2-24-8-7-19-11-4-3-10(17)9-13(11)26-16(19)18-15(21)12-5-6-14(25-12)20(22)23/h3-6,9H,2,7-8H2,1H3/b18-16-
InChIKeyFQBKTQUFUJYQQQ-VLGSPTGOSA-N
MW395.44 g/mol
LogP3.59
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (PubChem CID 4551079) has the molecular formula C16H14FN3O4S2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
PubChem CID4551079
Molecular FormulaC16H14FN3O4S2
Molecular Weight395.44 g/mol
Exact Mass395.04
IUPAC NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(F)ccc21
InChIInChI=1S/C16H14FN3O4S2/c1-2-24-8-7-19-11-4-3-10(17)9-13(11)26-16(19)18-15(21)12-5-6-14(25-12)20(22)23/h3-6,9H,2,7-8H2,1H3/b18-16-
InChIKeyFQBKTQUFUJYQQQ-VLGSPTGOSA-N
XLogP3.59
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide 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-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
CID 43937452
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7524965
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4106625
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 4096504
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (CID 4551079) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(F)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The InChIKey is FQBKTQUFUJYQQQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14FN3O4S2/c1-2-24-8-7-19-11-4-3-10(17)9-13(11)26-16(19)18-15(21)12-5-6-14(25-12)20(22)23/h3-6,9H,2,7-8H2,1H3/b18-16-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4551079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).