2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide

C19H19ClN2O2S2 — CID 16912387

IUPAC2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C19H19ClN2O2S2/c1-24-10-9-22-16-8-7-15(25-2)12-17(16)26-19(22)21-18(23)11-13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3/b21-19-
InChIKeyOGDUNRUVIXGFMB-VZCXRCSSSA-N
MW406.96 g/mol
LogP4.39
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide

2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 16912387) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID16912387
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C19H19ClN2O2S2/c1-24-10-9-22-16-8-7-15(25-2)12-17(16)26-19(22)21-18(23)11-13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3/b21-19-
InChIKeyOGDUNRUVIXGFMB-VZCXRCSSSA-N
XLogP4.39
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
CID 40700401
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 41126679
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41019322
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 42525054

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide (CID 16912387) is 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(SC)ccc21.
What is the InChIKey of 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is OGDUNRUVIXGFMB-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c1-24-10-9-22-16-8-7-15(25-2)12-17(16)26-19(22)21-18(23)11-13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3/b21-19-.
What are the key properties of 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide?
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 406.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 16912387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).