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

C21H20N2O2S3 — CID 41325624

IUPAC3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C21H20N2O2S3/c1-4-12-23-18-10-9-17(26-3)14-19(18)28-21(23)22-20(24)11-13-27-16-7-5-15(25-2)6-8-16/h1,5-10,14H,11-13H2,2-3H3/b22-21-
InChIKeyDYQTXWCTTAVKDA-DQRAZIAOSA-N
MW428.60 g/mol
LogP4.68
Rot. Bonds7

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

3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 41325624) has the molecular formula C21H20N2O2S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID41325624
Molecular FormulaC21H20N2O2S3
Molecular Weight428.60 g/mol
Exact Mass428.07
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C21H20N2O2S3/c1-4-12-23-18-10-9-17(26-3)14-19(18)28-21(23)22-20(24)11-13-27-16-7-5-15(25-2)6-8-16/h1,5-10,14H,11-13H2,2-3H3/b22-21-
InChIKeyDYQTXWCTTAVKDA-DQRAZIAOSA-N
XLogP4.68
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
CID 25318213
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 16949398
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408186
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 41085959
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 41325624) is 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2cc(SC)ccc21.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is DYQTXWCTTAVKDA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O2S3/c1-4-12-23-18-10-9-17(26-3)14-19(18)28-21(23)22-20(24)11-13-27-16-7-5-15(25-2)6-8-16/h1,5-10,14H,11-13H2,2-3H3/b22-21-.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 428.60 g/mol, XLogP of 4.68, 7 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-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 41325624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).