2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C21H20N2OS — CID 41342685

IUPAC2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2OS/c1-5-10-23-18-9-7-15(3)12-19(18)25-21(23)22-20(24)13-17-11-14(2)6-8-16(17)4/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-
InChIKeyLUTQDXMHKLYAOD-DQRAZIAOSA-N
MW348.47 g/mol
LogP3.93
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 41342685) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID41342685
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2OS/c1-5-10-23-18-9-7-15(3)12-19(18)25-21(23)22-20(24)13-17-11-14(2)6-8-16(17)4/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-
InChIKeyLUTQDXMHKLYAOD-DQRAZIAOSA-N
XLogP3.93
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342712
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
CID 41019349
2-(2,5-dimethylphenyl)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342601
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 5053192
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748
ethyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 43942394
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
2-(3,4-dimethylphenyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342810
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342638
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340182

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 41342685) is 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc(C)ccc21.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is LUTQDXMHKLYAOD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-5-10-23-18-9-7-15(3)12-19(18)25-21(23)22-20(24)13-17-11-14(2)6-8-16(17)4/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-.
What are the key properties of 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 348.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 41342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).