N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide

C20H21N3O4S2 — CID 42524449

IUPACN-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O4S2/c1-3-27-11-10-22-17-9-8-15(23(25)26)13-18(17)29-20(22)21-19(24)14-6-5-7-16(12-14)28-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3/b21-20-
InChIKeyMCLPDWQLDTVJLC-MRCUWXFGSA-N
MW431.54 g/mol
LogP4.50
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide

N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (PubChem CID 42524449) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
PubChem CID42524449
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O4S2/c1-3-27-11-10-22-17-9-8-15(23(25)26)13-18(17)29-20(22)21-19(24)14-6-5-7-16(12-14)28-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3/b21-20-
InChIKeyMCLPDWQLDTVJLC-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-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3328480
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (CID 42524449) is N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(SCC)c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The InChIKey is MCLPDWQLDTVJLC-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-27-11-10-22-17-9-8-15(23(25)26)13-18(17)29-20(22)21-19(24)14-6-5-7-16(12-14)28-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-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)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide is sourced from PubChem (CID 42524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).