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

C17H13Cl2FN2O2S — CID 40886341

IUPACN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H13Cl2FN2O2S/c1-24-9-8-22-15-13(7-6-12(18)14(15)19)25-17(22)21-16(23)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3/b21-17-
InChIKeyPLZNHVBALQUBNJ-FXBPSFAMSA-N
MW399.27 g/mol
LogP4.54
Rot. Bonds4

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

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide (PubChem CID 40886341) has the molecular formula C17H13Cl2FN2O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
PubChem CID40886341
Molecular FormulaC17H13Cl2FN2O2S
Molecular Weight399.27 g/mol
Exact Mass398.01
IUPAC NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H13Cl2FN2O2S/c1-24-9-8-22-15-13(7-6-12(18)14(15)19)25-17(22)21-16(23)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3/b21-17-
InChIKeyPLZNHVBALQUBNJ-FXBPSFAMSA-N
XLogP4.54
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.54
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]-3,4-dimethoxybenzamide
CID 40886481
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888404
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
2,5-dichloro-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3330674
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide (CID 40886341) is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The canonical SMILES for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide is COCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
The InChIKey is PLZNHVBALQUBNJ-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O2S/c1-24-9-8-22-15-13(7-6-12(18)14(15)19)25-17(22)21-16(23)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3/b21-17-.
What are the key properties of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide?
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide has a molecular weight of 399.27 g/mol, XLogP of 4.54, 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]-4-fluorobenzamide is sourced from PubChem (CID 40886341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).