4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide

C22H19BrN2O2S — CID 43939041

IUPAC4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H19BrN2O2S/c1-2-27-14-13-25-19-12-9-15-5-3-4-6-18(15)20(19)28-22(25)24-21(26)16-7-10-17(23)11-8-16/h3-12H,2,13-14H2,1H3/b24-22-
InChIKeyZJWVUZRGPMJYLG-GYHWCHFESA-N
MW455.38 g/mol
LogP5.40
Rot. Bonds5

About 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide

4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide (PubChem CID 43939041) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
PubChem CID43939041
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC Name4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H19BrN2O2S/c1-2-27-14-13-25-19-12-9-15-5-3-4-6-18(15)20(19)28-22(25)24-21(26)16-7-10-17(23)11-8-16/h3-12H,2,13-14H2,1H3/b24-22-
InChIKeyZJWVUZRGPMJYLG-GYHWCHFESA-N
XLogP5.40
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939080
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 41202574
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]furan-2-carboxamide
CID 7153255
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]acetamide
CID 7152869
2,6-dimethoxy-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 41202013
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide (CID 43939041) is 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The InChIKey is ZJWVUZRGPMJYLG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c1-2-27-14-13-25-19-12-9-15-5-3-4-6-18(15)20(19)28-22(25)24-21(26)16-7-10-17(23)11-8-16/h3-12H,2,13-14H2,1H3/b24-22-.
What are the key properties of 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide has a molecular weight of 455.38 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).