N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

C20H22N2OS — CID 40885417

IUPACN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESCCn1/c(=N/C(=O)CCc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H22N2OS/c1-4-22-17-13-14(2)12-15(3)19(17)24-20(22)21-18(23)11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-
InChIKeyATCRIJFBEYGDPJ-MRCUWXFGSA-N
MW338.48 g/mol
LogP4.40
Rot. Bonds4

About N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (PubChem CID 40885417) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
PubChem CID40885417
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESCCn1/c(=N/C(=O)CCc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H22N2OS/c1-4-22-17-13-14(2)12-15(3)19(17)24-20(22)21-18(23)11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-
InChIKeyATCRIJFBEYGDPJ-MRCUWXFGSA-N
XLogP4.40
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
2-(2,4-dimethylphenyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524680
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912424
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055342
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 41125957
N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152654
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 40885171

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (CID 40885417) is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.
What is the SMILES notation for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The canonical SMILES for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is CCn1/c(=N/C(=O)CCc2ccccc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The InChIKey is ATCRIJFBEYGDPJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-22-17-13-14(2)12-15(3)19(17)24-20(22)21-18(23)11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3/b21-20-.
What are the key properties of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide has a molecular weight of 338.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is sourced from PubChem (CID 40885417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).