N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide

C22H26N2O3S3 — CID 41125901

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCSCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O3S3/c1-15-5-7-18(8-6-15)30(26,27)12-9-21(25)23-22-24(10-11-28-4)19-13-16(2)17(3)14-20(19)29-22/h5-8,13-14H,9-12H2,1-4H3/b23-22-
InChIKeyVADMNNKUTXOYPD-FCQUAONHSA-N
MW462.66 g/mol
LogP4.28
Rot. Bonds7

About N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 41125901) has the molecular formula C22H26N2O3S3 and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID41125901
Molecular FormulaC22H26N2O3S3
Molecular Weight462.66 g/mol
Exact Mass462.11
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCSCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O3S3/c1-15-5-7-18(8-6-15)30(26,27)12-9-21(25)23-22-24(10-11-28-4)19-13-16(2)17(3)14-20(19)29-22/h5-8,13-14H,9-12H2,1-4H3/b23-22-
InChIKeyVADMNNKUTXOYPD-FCQUAONHSA-N
XLogP4.28
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
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-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 121055381
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide (CID 41125901) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide is CSCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is VADMNNKUTXOYPD-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S3/c1-15-5-7-18(8-6-15)30(26,27)12-9-21(25)23-22-24(10-11-28-4)19-13-16(2)17(3)14-20(19)29-22/h5-8,13-14H,9-12H2,1-4H3/b23-22-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 462.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 41125901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).