2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C20H18N2O3S2 — CID 43945305

IUPAC2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H18N2O3S2/c1-4-10-22-17-9-8-16(27(3,24)25)13-18(17)26-20(22)21-19(23)12-15-7-5-6-14(2)11-15/h1,5-9,11,13H,10,12H2,2-3H3/b21-20-
InChIKeyUTTMDJFOOPWHNR-MRCUWXFGSA-N
MW398.51 g/mol
LogP2.72
Rot. Bonds4

About 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43945305) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43945305
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H18N2O3S2/c1-4-10-22-17-9-8-16(27(3,24)25)13-18(17)26-20(22)21-19(23)12-15-7-5-6-14(2)11-15/h1,5-9,11,13H,10,12H2,2-3H3/b21-20-
InChIKeyUTTMDJFOOPWHNR-MRCUWXFGSA-N
XLogP2.72
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.72
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-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4526142
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 3399459
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4573862
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43945305) is 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is UTTMDJFOOPWHNR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-4-10-22-17-9-8-16(27(3,24)25)13-18(17)26-20(22)21-19(23)12-15-7-5-6-14(2)11-15/h1,5-9,11,13H,10,12H2,2-3H3/b21-20-.
What are the key properties of 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).