N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

C20H22N2O2S — CID 40697633

IUPACN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O2S/c1-4-22-17-12-14(2)15(3)13-18(17)25-20(22)21-19(23)10-11-24-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-
InChIKeyGQQDQSRMTNPWRB-MRCUWXFGSA-N
MW354.48 g/mol
LogP4.24
Rot. Bonds5

About N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide

N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (PubChem CID 40697633) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
PubChem CID40697633
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
SMILESCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O2S/c1-4-22-17-12-14(2)15(3)13-18(17)25-20(22)21-19(23)10-11-24-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-
InChIKeyGQQDQSRMTNPWRB-MRCUWXFGSA-N
XLogP4.24
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523791
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153478
2-bromo-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047904
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524950

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The IUPAC name of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide (CID 40697633) is N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide.
What is the SMILES notation for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The canonical SMILES for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
The InChIKey is GQQDQSRMTNPWRB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-4-22-17-12-14(2)15(3)13-18(17)25-20(22)21-19(23)10-11-24-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-.
What are the key properties of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide?
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide has a molecular weight of 354.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide is sourced from PubChem (CID 40697633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).