2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid

C22H20N4O3S — CID 6904097

IUPAC2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C22H20N4O3S/c1-14-11-15(2)25-22(24-14)30-13-16-7-9-17(10-8-16)20(27)26-23-12-18-5-3-4-6-19(18)21(28)29/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)/b23-12+
InChIKeyKUQKJXGJWPDAMU-FSJBWODESA-N
MW420.49 g/mol
LogP3.85
Rot. Bonds7

About 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6904097) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6904097
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C22H20N4O3S/c1-14-11-15(2)25-22(24-14)30-13-16-7-9-17(10-8-16)20(27)26-23-12-18-5-3-4-6-19(18)21(28)29/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)/b23-12+
InChIKeyKUQKJXGJWPDAMU-FSJBWODESA-N
XLogP3.85
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid (CID 6904097) is 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid is Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KUQKJXGJWPDAMU-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-11-15(2)25-22(24-14)30-13-16-7-9-17(10-8-16)20(27)26-23-12-18-5-3-4-6-19(18)21(28)29/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)/b23-12+.
What are the key properties of 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6904097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).