N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide

C18H14ClN3O2S — CID 3271136

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14ClN3O2S/c1-24-9-8-22-15-7-6-14(19)10-16(15)25-18(22)21-17(23)13-4-2-12(11-20)3-5-13/h2-7,10H,8-9H2,1H3/b21-18-
InChIKeyCRHWTKQYCIIBNX-UZYVYHOESA-N
MW371.85 g/mol
LogP3.62
Rot. Bonds4

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide (PubChem CID 3271136) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
PubChem CID3271136
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14ClN3O2S/c1-24-9-8-22-15-7-6-14(19)10-16(15)25-18(22)21-17(23)13-4-2-12(11-20)3-5-13/h2-7,10H,8-9H2,1H3/b21-18-
InChIKeyCRHWTKQYCIIBNX-UZYVYHOESA-N
XLogP3.62
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3248746
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
4-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146348
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 4658804
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
4-cyano-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4252332
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 3433690

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide (CID 3271136) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide is COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide?
The InChIKey is CRHWTKQYCIIBNX-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-9-8-22-15-7-6-14(19)10-16(15)25-18(22)21-17(23)13-4-2-12(11-20)3-5-13/h2-7,10H,8-9H2,1H3/b21-18-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide has a molecular weight of 371.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide is sourced from PubChem (CID 3271136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).