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

C18H13Cl2F3N2O2S — CID 43938664

IUPACN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H13Cl2F3N2O2S/c1-27-8-7-25-15-13(6-5-12(19)14(15)20)28-17(25)24-16(26)10-3-2-4-11(9-10)18(21,22)23/h2-6,9H,7-8H2,1H3/b24-17-
InChIKeyXSPQLLASCHZVFR-ULJHMMPZSA-N
MW449.28 g/mol
LogP5.42
Rot. Bonds4

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

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 43938664) has the molecular formula C18H13Cl2F3N2O2S and a molecular weight of 449.28 g/mol. Its IUPAC name is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID43938664
Molecular FormulaC18H13Cl2F3N2O2S
Molecular Weight449.28 g/mol
Exact Mass448.00
IUPAC NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H13Cl2F3N2O2S/c1-27-8-7-25-15-13(6-5-12(19)14(15)20)28-17(25)24-16(26)10-3-2-4-11(9-10)18(21,22)23/h2-6,9H,7-8H2,1H3/b24-17-
InChIKeyXSPQLLASCHZVFR-ULJHMMPZSA-N
XLogP5.42
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 40886341
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40886481
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41202754
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40886375
3-ethylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41005082
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 43938664) is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is COCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is XSPQLLASCHZVFR-ULJHMMPZSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2S/c1-27-8-7-25-15-13(6-5-12(19)14(15)20)28-17(25)24-16(26)10-3-2-4-11(9-10)18(21,22)23/h2-6,9H,7-8H2,1H3/b24-17-.
What are the key properties of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 449.28 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 43938664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).