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

C19H17BrN2O3S — CID 43942771

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O3S/c1-3-10-22-14-9-8-13(20)11-17(14)26-19(22)21-18(23)12-25-16-7-5-4-6-15(16)24-2/h3-9,11H,1,10,12H2,2H3/b21-19-
InChIKeyJSFPVRSXBYQABA-VZCXRCSSSA-N
MW433.33 g/mol
LogP4.17
Rot. Bonds6

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

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide (PubChem CID 43942771) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
PubChem CID43942771
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O3S/c1-3-10-22-14-9-8-13(20)11-17(14)26-19(22)21-18(23)12-25-16-7-5-4-6-15(16)24-2/h3-9,11H,1,10,12H2,2H3/b21-19-
InChIKeyJSFPVRSXBYQABA-VZCXRCSSSA-N
XLogP4.17
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43980311
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848371
S-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3317508
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43979566
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3381093
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979487
ethyl 2-[6-fluoro-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940418
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
2-(4-methylphenoxy)-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942661
2-(4-fluorophenoxy)-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942632

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide (CID 43942771) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide is C=CCn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide?
The InChIKey is JSFPVRSXBYQABA-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-3-10-22-14-9-8-13(20)11-17(14)26-19(22)21-18(23)12-25-16-7-5-4-6-15(16)24-2/h3-9,11H,1,10,12H2,2H3/b21-19-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide has a molecular weight of 433.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 43942771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).