N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide

C20H17N3O5S — CID 16851337

IUPACN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H17N3O5S/c1-2-27-10-9-22-15-12-14(23(25)26)7-8-18(15)29-20(22)21-19(24)17-11-13-5-3-4-6-16(13)28-17/h3-8,11-12H,2,9-10H2,1H3/b21-20-
InChIKeyWJHXMHXYWGMZGR-MRCUWXFGSA-N
MW411.44 g/mol
LogP4.13
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (PubChem CID 16851337) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
PubChem CID16851337
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H17N3O5S/c1-2-27-10-9-22-15-12-14(23(25)26)7-8-18(15)29-20(22)21-19(24)17-11-13-5-3-4-6-16(13)28-17/h3-8,11-12H,2,9-10H2,1H3/b21-20-
InChIKeyWJHXMHXYWGMZGR-MRCUWXFGSA-N
XLogP4.13
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.13
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'}

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Related Compounds

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 16851267
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 16851867
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
CID 16850986
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 3380933

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide (CID 16851337) is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?
The InChIKey is WJHXMHXYWGMZGR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-2-27-10-9-22-15-12-14(23(25)26)7-8-18(15)29-20(22)21-19(24)17-11-13-5-3-4-6-16(13)28-17/h3-8,11-12H,2,9-10H2,1H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide?
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.13, 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)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16851337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).