sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate

C21H22N3NaO3S — CID 23699350

IUPACsodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate
SMILESCCSc1ncc(CO)n1Cc1ccc(NC(C(=O)[O-])c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H23N3O3S.Na/c1-2-28-21-22-12-18(14-25)24(21)13-15-8-10-17(11-9-15)23-19(20(26)27)16-6-4-3-5-7-16;/h3-12,19,23,25H,2,13-14H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyIJPGFEYVPRINHG-UHFFFAOYSA-M
MW419.48 g/mol
LogP-0.56
Rot. Bonds9

About sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate

sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate (PubChem CID 23699350) has the molecular formula C21H22N3NaO3S and a molecular weight of 419.48 g/mol. Its IUPAC name is sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate.

Molecular Properties

Compound Namesodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate
PubChem CID23699350
Molecular FormulaC21H22N3NaO3S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Namesodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate
SMILESCCSc1ncc(CO)n1Cc1ccc(NC(C(=O)[O-])c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H23N3O3S.Na/c1-2-28-21-22-12-18(14-25)24(21)13-15-8-10-17(11-9-15)23-19(20(26)27)16-6-4-3-5-7-16;/h3-12,19,23,25H,2,13-14H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyIJPGFEYVPRINHG-UHFFFAOYSA-M
XLogP-0.56
TPSA90.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate?
The IUPAC name of sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate (CID 23699350) is sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate.
What is the SMILES notation for sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate?
The canonical SMILES for sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate is CCSc1ncc(CO)n1Cc1ccc(NC(C(=O)[O-])c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate?
The InChIKey is IJPGFEYVPRINHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O3S.Na/c1-2-28-21-22-12-18(14-25)24(21)13-15-8-10-17(11-9-15)23-19(20(26)27)16-6-4-3-5-7-16;/h3-12,19,23,25H,2,13-14H2,1H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate?
sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate has a molecular weight of 419.48 g/mol, XLogP of -0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate is sourced from PubChem (CID 23699350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).