N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide

C19H17BrN2OS — CID 43944854

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2OS/c1-3-10-22-16-9-8-15(20)12-17(16)24-19(22)21-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b21-19-
InChIKeySSIRFBQIYVKXRW-VZCXRCSSSA-N
MW401.33 g/mol
LogP4.63
Rot. Bonds4

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

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide (PubChem CID 43944854) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
PubChem CID43944854
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2OS/c1-3-10-22-16-9-8-15(20)12-17(16)24-19(22)21-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b21-19-
InChIKeySSIRFBQIYVKXRW-VZCXRCSSSA-N
XLogP4.63
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848371
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
S-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3317508
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
CID 43942771
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 43944910
2-(3,4-dimethylphenyl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944809
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 43944830
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 16848368

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide (CID 43944854) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide?
The InChIKey is SSIRFBQIYVKXRW-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c1-3-10-22-16-9-8-15(20)12-17(16)24-19(22)21-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b21-19-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide has a molecular weight of 401.33 g/mol, XLogP of 4.63, 4 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-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 43944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).