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

C18H14ClF3N2O2S — CID 40886520

IUPACN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClF3N2O2S/c1-26-9-8-24-15-13(19)6-3-7-14(15)27-17(24)23-16(25)11-4-2-5-12(10-11)18(20,21)22/h2-7,10H,8-9H2,1H3/b23-17-
InChIKeyHWMWCDZSODYJMF-QJOMJCCJSA-N
MW414.84 g/mol
LogP4.76
Rot. Bonds4

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

N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 40886520) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID40886520
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC NameN-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(Cl)c21
InChIInChI=1S/C18H14ClF3N2O2S/c1-26-9-8-24-15-13(19)6-3-7-14(15)27-17(24)23-16(25)11-4-2-5-12(10-11)18(20,21)22/h2-7,10H,8-9H2,1H3/b23-17-
InChIKeyHWMWCDZSODYJMF-QJOMJCCJSA-N
XLogP4.76
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
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
5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 40886496
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40886375
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 41149424
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
3-ethylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41005082
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
CID 7152970
3-methoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7152892
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 4085701

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 40886520) is N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is COCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(Cl)c21.
What is the InChIKey of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is HWMWCDZSODYJMF-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-26-9-8-24-15-13(19)6-3-7-14(15)27-17(24)23-16(25)11-4-2-5-12(10-11)18(20,21)22/h2-7,10H,8-9H2,1H3/b23-17-.
What are the key properties of N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 414.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 40886520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).