N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

C18H17ClN2O2S — CID 3462020

IUPACN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O2S/c1-2-21-15-9-8-13(19)12-16(15)24-18(21)20-17(22)10-11-23-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3/b20-18-
InChIKeyWKYVQVKXUUVQAB-ZZEZOPTASA-N
MW360.87 g/mol
LogP4.27
Rot. Bonds5

About N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (PubChem CID 3462020) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
PubChem CID3462020
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O2S/c1-2-21-15-9-8-13(19)12-16(15)24-18(21)20-17(22)10-11-23-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3/b20-18-
InChIKeyWKYVQVKXUUVQAB-ZZEZOPTASA-N
XLogP4.27
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenoxy)acetamide
CID 3492317
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The IUPAC name of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (CID 3462020) is N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.
What is the SMILES notation for N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The canonical SMILES for N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The InChIKey is WKYVQVKXUUVQAB-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-2-21-15-9-8-13(19)12-16(15)24-18(21)20-17(22)10-11-23-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3/b20-18-.
What are the key properties of N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide has a molecular weight of 360.87 g/mol, XLogP of 4.27, 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-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is sourced from PubChem (CID 3462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).