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

C20H20N4O2S — CID 22098876

IUPACmethyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cn(-c3ccc(CCC(=O)OC)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C20H20N4O2S/c1-26-18(25)11-4-13-2-9-16(10-3-13)24-12-17(23-20(24)27)14-5-7-15(8-6-14)19(21)22/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,27)
InChIKeyAPUBJRHADSFYPS-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.59
Rot. Bonds6

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

methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate (PubChem CID 22098876) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
PubChem CID22098876
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cn(-c3ccc(CCC(=O)OC)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C20H20N4O2S/c1-26-18(25)11-4-13-2-9-16(10-3-13)24-12-17(23-20(24)27)14-5-7-15(8-6-14)19(21)22/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,27)
InChIKeyAPUBJRHADSFYPS-UHFFFAOYSA-N
XLogP3.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate (CID 22098876) is methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-c2cn(-c3ccc(CCC(=O)OC)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate?
The InChIKey is APUBJRHADSFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-26-18(25)11-4-13-2-9-16(10-3-13)24-12-17(23-20(24)27)14-5-7-15(8-6-14)19(21)22/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,27).
What are the key properties of methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate?
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate has a molecular weight of 380.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 22098876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).