2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C18H23N3O3S2 — CID 40664534

IUPAC2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H23N3O3S2/c1-13-8-14(2)10-16(9-13)21-6-5-19-18(21)25-11-17(22)20(3)15-4-7-26(23,24)12-15/h5-6,8-10,15H,4,7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyVKHIRCBFBIIFFK-HNNXBMFYSA-N
MW393.53 g/mol
LogP2.23
Rot. Bonds5

About 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 40664534) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID40664534
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H23N3O3S2/c1-13-8-14(2)10-16(9-13)21-6-5-19-18(21)25-11-17(22)20(3)15-4-7-26(23,24)12-15/h5-6,8-10,15H,4,7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyVKHIRCBFBIIFFK-HNNXBMFYSA-N
XLogP2.23
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649037
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 41291794
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24580295
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4020913
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 55525621
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7556449
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
2-(N-acetyl-3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113168480
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46677242

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 40664534) is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is VKHIRCBFBIIFFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-13-8-14(2)10-16(9-13)21-6-5-19-18(21)25-11-17(22)20(3)15-4-7-26(23,24)12-15/h5-6,8-10,15H,4,7,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 393.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 40664534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).