3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

C21H23ClN2O2S2 — CID 41102103

IUPAC3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H23ClN2O2S2/c1-14-12-18-19(13-15(14)2)28-21(24(18)9-10-26-3)23-20(25)8-11-27-17-6-4-16(22)5-7-17/h4-7,12-13H,8-11H2,1-3H3/b23-21-
InChIKeyHRGVUEDAUSUSFA-LNVKXUELSA-N
MW435.01 g/mol
LogP5.23
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 41102103) has the molecular formula C21H23ClN2O2S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID41102103
Molecular FormulaC21H23ClN2O2S2
Molecular Weight435.01 g/mol
Exact Mass434.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H23ClN2O2S2/c1-14-12-18-19(13-15(14)2)28-21(24(18)9-10-26-3)23-20(25)8-11-27-17-6-4-16(22)5-7-17/h4-7,12-13H,8-11H2,1-3H3/b23-21-
InChIKeyHRGVUEDAUSUSFA-LNVKXUELSA-N
XLogP5.23
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697668
methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41102436
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43979774
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide
CID 43980331
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (CID 41102103) is 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is COCCn1/c(=N/C(=O)CCSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is HRGVUEDAUSUSFA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O2S2/c1-14-12-18-19(13-15(14)2)28-21(24(18)9-10-26-3)23-20(25)8-11-27-17-6-4-16(22)5-7-17/h4-7,12-13H,8-11H2,1-3H3/b23-21-.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 435.01 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 41102103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).