N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide

C18H15ClN2O2S — CID 5223678

IUPACN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN2O2S/c1-2-10-21-15-9-8-13(19)11-16(15)24-18(21)20-17(22)12-23-14-6-4-3-5-7-14/h2-9,11H,1,10,12H2/b20-18-
InChIKeyKRLKZDYPGNIMSN-ZZEZOPTASA-N
MW358.85 g/mol
LogP4.05
Rot. Bonds5

About N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide (PubChem CID 5223678) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
PubChem CID5223678
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN2O2S/c1-2-10-21-15-9-8-13(19)11-16(15)24-18(21)20-17(22)12-23-14-6-4-3-5-7-14/h2-9,11H,1,10,12H2/b20-18-
InChIKeyKRLKZDYPGNIMSN-ZZEZOPTASA-N
XLogP4.05
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
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
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5130295
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43979566
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide (CID 5223678) is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The canonical SMILES for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide is C=CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The InChIKey is KRLKZDYPGNIMSN-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-2-10-21-15-9-8-13(19)11-16(15)24-18(21)20-17(22)12-23-14-6-4-3-5-7-14/h2-9,11H,1,10,12H2/b20-18-.
What are the key properties of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide has a molecular weight of 358.85 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide is sourced from PubChem (CID 5223678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).