2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide

C22H25N3O4S — CID 135597530

IUPAC2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C
InChIInChI=1S/C22H25N3O4S/c1-14-9-10-17(11-15(14)2)21-16(3)22(25-30(21,27)28)24-13-20(26)23-12-18-7-5-6-8-19(18)29-4/h5-11H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyKCXBXDPHVUFTIE-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.69
Rot. Bonds6

About 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 135597530) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID135597530
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C
InChIInChI=1S/C22H25N3O4S/c1-14-9-10-17(11-15(14)2)21-16(3)22(25-30(21,27)28)24-13-20(26)23-12-18-7-5-6-8-19(18)29-4/h5-11H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyKCXBXDPHVUFTIE-UHFFFAOYSA-N
XLogP2.69
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 135597540
N-[(2-methoxyphenyl)methyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
CID 135809829
5-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135735938
N-[(2-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135546893
3-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 20918354
N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9246288
3-(2,5-dimethylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 109022003
N-[(2-methoxyphenyl)methyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978023
N'-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propanediamide
CID 108945706
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780829
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide (CID 135597530) is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)C/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is KCXBXDPHVUFTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-9-10-17(11-15(14)2)21-16(3)22(25-30(21,27)28)24-13-20(26)23-12-18-7-5-6-8-19(18)29-4/h5-11H,12-13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 135597530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).