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

C18H15Cl3N2O2S — CID 43939019

IUPAC4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H15Cl3N2O2S/c1-2-25-10-9-23-16-14(8-7-13(20)15(16)21)26-18(23)22-17(24)11-3-5-12(19)6-4-11/h3-8H,2,9-10H2,1H3/b22-18-
InChIKeyCKIUAAZQXSMJTD-PYCFMQQDSA-N
MW429.76 g/mol
LogP5.44
Rot. Bonds5

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

4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939019) has the molecular formula C18H15Cl3N2O2S and a molecular weight of 429.76 g/mol. Its IUPAC name is 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID43939019
Molecular FormulaC18H15Cl3N2O2S
Molecular Weight429.76 g/mol
Exact Mass427.99
IUPAC Name4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H15Cl3N2O2S/c1-2-25-10-9-23-16-14(8-7-13(20)15(16)21)26-18(23)22-17(24)11-3-5-12(19)6-4-11/h3-8H,2,9-10H2,1H3/b22-18-
InChIKeyCKIUAAZQXSMJTD-PYCFMQQDSA-N
XLogP5.44
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 55.44
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-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
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-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41203282
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40886481
3,5-dichloro-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43939019) is 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is CKIUAAZQXSMJTD-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2S/c1-2-25-10-9-23-16-14(8-7-13(20)15(16)21)26-18(23)22-17(24)11-3-5-12(19)6-4-11/h3-8H,2,9-10H2,1H3/b22-18-.
What are the key properties of 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 429.76 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).