methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate

C20H19N5O2S — CID 91381695

IUPACmethyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-12(19(26)27-2)23-18-17(13-6-4-3-5-7-13)25(20(28)24-18)14-8-9-15-16(10-14)22-11-21-15/h3-12,23H,1-2H3,(H,21,22)(H,24,28)
InChIKeyCNWSDOURSJTUIS-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate

methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate (PubChem CID 91381695) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate
PubChem CID91381695
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Namemethyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-12(19(26)27-2)23-18-17(13-6-4-3-5-7-13)25(20(28)24-18)14-8-9-15-16(10-14)22-11-21-15/h3-12,23H,1-2H3,(H,21,22)(H,24,28)
InChIKeyCNWSDOURSJTUIS-UHFFFAOYSA-N
XLogP4.05
TPSA87.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate (CID 91381695) is methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate is COC(=O)C(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate?
The InChIKey is CNWSDOURSJTUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12(19(26)27-2)23-18-17(13-6-4-3-5-7-13)25(20(28)24-18)14-8-9-15-16(10-14)22-11-21-15/h3-12,23H,1-2H3,(H,21,22)(H,24,28).
What are the key properties of methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate?
methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate has a molecular weight of 393.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate is sourced from PubChem (CID 91381695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).