3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide

C19H20N2O2S3 — CID 25318213

IUPAC3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCOc1ccc(SCCC(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1
InChIInChI=1S/C19H20N2O2S3/c1-21-16-9-8-15(24-3)12-17(16)26-19(21)20-18(22)10-11-25-14-6-4-13(23-2)5-7-14/h4-9,12H,10-11H2,1-3H3/b20-19-
InChIKeyOPKDCQMJLUKWFY-VXPUYCOJSA-N
MW404.58 g/mol
LogP4.58
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 25318213) has the molecular formula C19H20N2O2S3 and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID25318213
Molecular FormulaC19H20N2O2S3
Molecular Weight404.58 g/mol
Exact Mass404.07
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCOc1ccc(SCCC(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1
InChIInChI=1S/C19H20N2O2S3/c1-21-16-9-8-15(24-3)12-17(16)26-19(21)20-18(22)10-11-25-14-6-4-13(23-2)5-7-14/h4-9,12H,10-11H2,1-3H3/b20-19-
InChIKeyOPKDCQMJLUKWFY-VXPUYCOJSA-N
XLogP4.58
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408186
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide (CID 25318213) is 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide is COc1ccc(SCCC(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is OPKDCQMJLUKWFY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O2S3/c1-21-16-9-8-15(24-3)12-17(16)26-19(21)20-18(22)10-11-25-14-6-4-13(23-2)5-7-14/h4-9,12H,10-11H2,1-3H3/b20-19-.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 404.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 25318213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).