N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide

C20H21N3O4S2 — CID 16851308

IUPACN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(SCC)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O4S2/c1-3-27-12-11-22-17-13-15(23(25)26)7-10-18(17)29-20(22)21-19(24)14-5-8-16(9-6-14)28-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-
InChIKeyJKTQREKFUQWFBK-MRCUWXFGSA-N
MW431.54 g/mol
LogP4.50
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide (PubChem CID 16851308) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
PubChem CID16851308
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(SCC)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O4S2/c1-3-27-12-11-22-17-13-15(23(25)26)7-10-18(17)29-20(22)21-19(24)14-5-8-16(9-6-14)28-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-
InChIKeyJKTQREKFUQWFBK-MRCUWXFGSA-N
XLogP4.50
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.50
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-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 16851267
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]-3-ethylsulfanylbenzamide
CID 42524449
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
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
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide (CID 16851308) is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(SCC)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide?
The InChIKey is JKTQREKFUQWFBK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-27-12-11-22-17-13-15(23(25)26)7-10-18(17)29-20(22)21-19(24)14-5-8-16(9-6-14)28-4-2/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 4.50, 8 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]-4-ethylsulfanylbenzamide is sourced from PubChem (CID 16851308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).