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

C23H25N3O3S2 — CID 4883629

IUPAC2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C
InChIInChI=1S/C23H25N3O3S2/c1-16-8-9-18(12-17(16)2)21-13-26(20-6-4-3-5-7-20)23(25-21)30-14-22(27)24-19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27)
InChIKeyMADXESLRZDMEKU-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.55
Rot. Bonds6

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

2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4883629) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4883629
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C
InChIInChI=1S/C23H25N3O3S2/c1-16-8-9-18(12-17(16)2)21-13-26(20-6-4-3-5-7-20)23(25-21)30-14-22(27)24-19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27)
InChIKeyMADXESLRZDMEKU-UHFFFAOYSA-N
XLogP3.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4883629) is 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is MADXESLRZDMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-8-9-18(12-17(16)2)21-13-26(20-6-4-3-5-7-20)23(25-21)30-14-22(27)24-19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 455.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-1-phenylimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4883629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).