N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

C21H21N3O3S — CID 4122209

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESC=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O3S/c1-3-12-24-18-10-9-16(22-15(2)25)14-19(18)28-21(24)23-20(26)11-13-27-17-7-5-4-6-8-17/h3-10,14H,1,11-13H2,2H3,(H,22,25)/b23-21-
InChIKeyJLHQWCYVCJXBKS-LNVKXUELSA-N
MW395.48 g/mol
LogP3.74
Rot. Bonds7

About N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (PubChem CID 4122209) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
PubChem CID4122209
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESC=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O3S/c1-3-12-24-18-10-9-16(22-15(2)25)14-19(18)28-21(24)23-20(26)11-13-27-17-7-5-4-6-8-17/h3-10,14H,1,11-13H2,2H3,(H,22,25)/b23-21-
InChIKeyJLHQWCYVCJXBKS-LNVKXUELSA-N
XLogP3.74
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 4671616
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 4304014
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3404226
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4295262
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (CID 4122209) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is C=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The InChIKey is JLHQWCYVCJXBKS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-12-24-18-10-9-16(22-15(2)25)14-19(18)28-21(24)23-20(26)11-13-27-17-7-5-4-6-8-17/h3-10,14H,1,11-13H2,2H3,(H,22,25)/b23-21-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide has a molecular weight of 395.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is sourced from PubChem (CID 4122209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).