2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide

C22H25N3O3S — CID 135706427

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-4-19-21(18-12-10-15(2)11-13-18)29(27,28)25-22(19)23-14-20(26)24-16(3)17-8-6-5-7-9-17/h5-13,16H,4,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOKDISGJPIUTXAI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.33
Rot. Bonds6

About 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide

2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide (PubChem CID 135706427) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide
PubChem CID135706427
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-4-19-21(18-12-10-15(2)11-13-18)29(27,28)25-22(19)23-14-20(26)24-16(3)17-8-6-5-7-9-17/h5-13,16H,4,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOKDISGJPIUTXAI-UHFFFAOYSA-N
XLogP3.33
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
2-(4-methylanilino)-N-(1-phenylethyl)acetamide
CID 54814142
(3S)-3-amino-3-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368237
2-[(4-methylphenyl)methylamino]-N-(1-phenylethyl)acetamide
CID 108997021
4-methyl-N-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]benzamide
CID 46578985
N-[(1R)-1-(4-methylphenyl)ethyl]-2-propoxyacetamide
CID 107941740
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-(4-methylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30722668
(2R)-2-amino-N-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 81357033
N-[2-oxo-2-(1-phenylethylamino)ethyl]butanamide
CID 47205693

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide (CID 135706427) is 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide is CCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N\CC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide?
The InChIKey is OKDISGJPIUTXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-19-21(18-12-10-15(2)11-13-18)29(27,28)25-22(19)23-14-20(26)24-16(3)17-8-6-5-7-9-17/h5-13,16H,4,14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 135706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).