2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C21H20N2O2S2 — CID 41126709

IUPAC2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C21H20N2O2S2/c1-4-12-23-18-11-8-16(25-3)14-19(18)27-21(23)22-20(24)13-15-6-9-17(10-7-15)26-5-2/h1,6-11,14H,5,12-13H2,2-3H3/b22-21-
InChIKeySLXLWWMRIMFPQO-DQRAZIAOSA-N
MW396.54 g/mol
LogP4.13
Rot. Bonds6

About 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 41126709) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID41126709
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C21H20N2O2S2/c1-4-12-23-18-11-8-16(25-3)14-19(18)27-21(23)22-20(24)13-15-6-9-17(10-7-15)26-5-2/h1,6-11,14H,5,12-13H2,2-3H3/b22-21-
InChIKeySLXLWWMRIMFPQO-DQRAZIAOSA-N
XLogP4.13
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
2-ethylsulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004864
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945181
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362748
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 41126709) is 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2cc(OC)ccc21.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is SLXLWWMRIMFPQO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-4-12-23-18-11-8-16(25-3)14-19(18)27-21(23)22-20(24)13-15-6-9-17(10-7-15)26-5-2/h1,6-11,14H,5,12-13H2,2-3H3/b22-21-.
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 396.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 41126709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).