N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide

C20H19N5O5S2 — CID 54394130

IUPACN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-28-30-32-17-10-13(18(27)25-19(21)22)4-7-16(17)29-14-5-2-12(3-6-14)15(26)11-31-20-23-8-9-24-20/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,27)
InChIKeyVISRPBUQDIOGMP-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.18
Rot. Bonds10

About N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide

N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide (PubChem CID 54394130) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide
PubChem CID54394130
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-28-30-32-17-10-13(18(27)25-19(21)22)4-7-16(17)29-14-5-2-12(3-6-14)15(26)11-31-20-23-8-9-24-20/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,27)
InChIKeyVISRPBUQDIOGMP-UHFFFAOYSA-N
XLogP3.18
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide (CID 54394130) is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide is COOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide?
The InChIKey is VISRPBUQDIOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-28-30-32-17-10-13(18(27)25-19(21)22)4-7-16(17)29-14-5-2-12(3-6-14)15(26)11-31-20-23-8-9-24-20/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,27).
What are the key properties of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide?
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide has a molecular weight of 473.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide is sourced from PubChem (CID 54394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).