N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide

C20H17BrN2OS — CID 41019349

IUPACN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc(Br)ccc21
InChIInChI=1S/C20H17BrN2OS/c1-4-9-23-17-8-7-16(21)12-18(17)25-20(23)22-19(24)11-15-6-5-13(2)10-14(15)3/h1,5-8,10,12H,9,11H2,2-3H3/b22-20-
InChIKeyCCLKFTJHSQGUFX-XDOYNYLZSA-N
MW413.34 g/mol
LogP4.39
Rot. Bonds3

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

N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide (PubChem CID 41019349) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
PubChem CID41019349
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc(Br)ccc21
InChIInChI=1S/C20H17BrN2OS/c1-4-9-23-17-8-7-16(21)12-18(17)25-20(23)22-19(24)11-15-6-5-13(2)10-14(15)3/h1,5-8,10,12H,9,11H2,2-3H3/b22-20-
InChIKeyCCLKFTJHSQGUFX-XDOYNYLZSA-N
XLogP4.39
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.39
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-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
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)-4-chlorobenzamide
CID 4195054
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41019322
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 5053192
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
2-(2,4-dimethylphenyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide
CID 41019358

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide (CID 41019349) is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide?
The InChIKey is CCLKFTJHSQGUFX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c1-4-9-23-17-8-7-16(21)12-18(17)25-20(23)22-19(24)11-15-6-5-13(2)10-14(15)3/h1,5-8,10,12H,9,11H2,2-3H3/b22-20-.
What are the key properties of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide?
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide has a molecular weight of 413.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 41019349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).