N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide

C20H21ClN2O3S — CID 41203222

IUPACN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C20H21ClN2O3S/c1-3-25-13-12-23-18-16(21)6-5-7-17(18)27-20(23)22-19(24)14-8-10-15(11-9-14)26-4-2/h5-11H,3-4,12-13H2,1-2H3/b22-20-
InChIKeyYQXLFLWYHVASJJ-XDOYNYLZSA-N
MW404.92 g/mol
LogP4.53
Rot. Bonds7

About N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide

N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide (PubChem CID 41203222) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
PubChem CID41203222
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C20H21ClN2O3S/c1-3-25-13-12-23-18-16(21)6-5-7-17(18)27-20(23)22-19(24)14-8-10-15(11-9-14)26-4-2/h5-11H,3-4,12-13H2,1-2H3/b22-20-
InChIKeyYQXLFLWYHVASJJ-XDOYNYLZSA-N
XLogP4.53
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 41149499
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522
4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939447
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The IUPAC name of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide (CID 41203222) is N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The canonical SMILES for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide is CCOCCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cccc(Cl)c21.
What is the InChIKey of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The InChIKey is YQXLFLWYHVASJJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-3-25-13-12-23-18-16(21)6-5-7-17(18)27-20(23)22-19(24)14-8-10-15(11-9-14)26-4-2/h5-11H,3-4,12-13H2,1-2H3/b22-20-.
What are the key properties of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide has a molecular weight of 404.92 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide is sourced from PubChem (CID 41203222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).