benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate

C19H17N3O3S — CID 27711356

IUPACbenzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H17N3O3S/c23-17(25-13-14-7-3-1-4-8-14)12-20-18(24)16-11-21-19(26)22(16)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,20,24)(H,21,26)
InChIKeyPVHJXNDZTPJHOV-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.01
Rot. Bonds6

About benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate

benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate (PubChem CID 27711356) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate
PubChem CID27711356
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Namebenzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H17N3O3S/c23-17(25-13-14-7-3-1-4-8-14)12-20-18(24)16-11-21-19(26)22(16)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,20,24)(H,21,26)
InChIKeyPVHJXNDZTPJHOV-UHFFFAOYSA-N
XLogP3.01
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate?
The IUPAC name of benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate (CID 27711356) is benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate?
The canonical SMILES for benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate is O=C(CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate?
The InChIKey is PVHJXNDZTPJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-17(25-13-14-7-3-1-4-8-14)12-20-18(24)16-11-21-19(26)22(16)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,20,24)(H,21,26).
What are the key properties of benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate?
benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate has a molecular weight of 367.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate is sourced from PubChem (CID 27711356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).