N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide

C23H19N3O5S — CID 16851080

IUPACN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H19N3O5S/c1-30-13-12-25-20-15-17(26(28)29)10-11-21(20)32-23(25)24-22(27)16-6-5-9-19(14-16)31-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b24-23-
InChIKeyXFFUSDLRMNABFU-VHXPQNKSSA-N
MW449.49 g/mol
LogP4.79
Rot. Bonds7

About N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide (PubChem CID 16851080) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
PubChem CID16851080
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H19N3O5S/c1-30-13-12-25-20-15-17(26(28)29)10-11-21(20)32-23(25)24-22(27)16-6-5-9-19(14-16)31-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b24-23-
InChIKeyXFFUSDLRMNABFU-VHXPQNKSSA-N
XLogP4.79
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
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]naphthalene-2-carboxamide
CID 16851267
4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851101
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
3-butoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851960

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide (CID 16851080) is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide is COCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The InChIKey is XFFUSDLRMNABFU-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-30-13-12-25-20-15-17(26(28)29)10-11-21(20)32-23(25)24-22(27)16-6-5-9-19(14-16)31-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b24-23-.
What are the key properties of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide has a molecular weight of 449.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide is sourced from PubChem (CID 16851080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).