N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

C20H22N2O4S2 — CID 7519885

IUPACN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12
InChIInChI=1S/C20H22N2O4S2/c1-4-26-16-6-5-7-17-19(16)22(3)20(27-17)21-18(23)12-13-28(24,25)15-10-8-14(2)9-11-15/h5-11H,4,12-13H2,1-3H3/b21-20-
InChIKeyCKLGKXFALDKJRA-MRCUWXFGSA-N
MW418.54 g/mol
LogP3.24
Rot. Bonds6

About N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 7519885) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID7519885
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12
InChIInChI=1S/C20H22N2O4S2/c1-4-26-16-6-5-7-17-19(16)22(3)20(27-17)21-18(23)12-13-28(24,25)15-10-8-14(2)9-11-15/h5-11H,4,12-13H2,1-3H3/b21-20-
InChIKeyCKLGKXFALDKJRA-MRCUWXFGSA-N
XLogP3.24
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584
3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153853
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343011
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 3457769
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (CID 7519885) is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is CCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12.
What is the InChIKey of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is CKLGKXFALDKJRA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-4-26-16-6-5-7-17-19(16)22(3)20(27-17)21-18(23)12-13-28(24,25)15-10-8-14(2)9-11-15/h5-11H,4,12-13H2,1-3H3/b21-20-.
What are the key properties of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 418.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 7519885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).