N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

C21H24N2O3S2 — CID 7519891

IUPACN-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C21H24N2O3S2/c1-5-23-19-15(3)8-9-16(4)20(19)27-21(23)22-18(24)12-13-28(25,26)17-10-6-14(2)7-11-17/h6-11H,5,12-13H2,1-4H3/b22-21-
InChIKeyWMLXPEPOKYENFM-DQRAZIAOSA-N
MW416.57 g/mol
LogP3.94
Rot. Bonds5

About N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide

N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 7519891) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID7519891
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C21H24N2O3S2/c1-5-23-19-15(3)8-9-16(4)20(19)27-21(23)22-18(24)12-13-28(25,26)17-10-6-14(2)7-11-17/h6-11H,5,12-13H2,1-4H3/b22-21-
InChIKeyWMLXPEPOKYENFM-DQRAZIAOSA-N
XLogP3.94
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
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
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide (CID 7519891) is N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c(C)ccc(C)c21.
What is the InChIKey of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is WMLXPEPOKYENFM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-5-23-19-15(3)8-9-16(4)20(19)27-21(23)22-18(24)12-13-28(25,26)17-10-6-14(2)7-11-17/h6-11H,5,12-13H2,1-4H3/b22-21-.
What are the key properties of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide?
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 416.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 7519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).