2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide

C21H29N3O3S2 — CID 2997860

IUPAC2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C21H29N3O3S2/c1-15(2)12-24(18-7-10-29(26,27)14-18)20(25)13-28-21-22-8-9-23(21)19-6-5-16(3)11-17(19)4/h5-6,8-9,11,15,18H,7,10,12-14H2,1-4H3
InChIKeyZGYDRBFACSBATB-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.25
Rot. Bonds7

About 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide (PubChem CID 2997860) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
PubChem CID2997860
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C21H29N3O3S2/c1-15(2)12-24(18-7-10-29(26,27)14-18)20(25)13-28-21-22-8-9-23(21)19-6-5-16(3)11-17(19)4/h5-6,8-9,11,15,18H,7,10,12-14H2,1-4H3
InChIKeyZGYDRBFACSBATB-UHFFFAOYSA-N
XLogP3.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide (CID 2997860) is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide is Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The InChIKey is ZGYDRBFACSBATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-15(2)12-24(18-7-10-29(26,27)14-18)20(25)13-28-21-22-8-9-23(21)19-6-5-16(3)11-17(19)4/h5-6,8-9,11,15,18H,7,10,12-14H2,1-4H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide has a molecular weight of 435.62 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2997860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).