4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C20H18Cl2N2O3S — CID 41202639

IUPAC4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-27-11-10-24-18-16(9-8-15(21)17(18)22)28-20(24)23-19(26)14-6-4-13(5-7-14)12(2)25/h4-9H,3,10-11H2,1-2H3/b23-20-
InChIKeyJGRLLYDYLHBWIM-ATJXCDBQSA-N
MW437.35 g/mol
LogP4.99
Rot. Bonds6

About 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41202639) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41202639
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-27-11-10-24-18-16(9-8-15(21)17(18)22)28-20(24)23-19(26)14-6-4-13(5-7-14)12(2)25/h4-9H,3,10-11H2,1-2H3/b23-20-
InChIKeyJGRLLYDYLHBWIM-ATJXCDBQSA-N
XLogP4.99
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.99
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

4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939423
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 40886341
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 41203429
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41203222
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41203282
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40886481

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41202639) is 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is JGRLLYDYLHBWIM-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-3-27-11-10-24-18-16(9-8-15(21)17(18)22)28-20(24)23-19(26)14-6-4-13(5-7-14)12(2)25/h4-9H,3,10-11H2,1-2H3/b23-20-.
What are the key properties of 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 437.35 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41202639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).