ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H23ClN4O5S — CID 137065656

About ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065656) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137065656
• Molecular Formula: C23H23ClN4O5S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.11
• IUPAC Name: ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H23ClN4O5S/c1-3-32-22(31)20-13(2)26-23(34)27-21(20)16-6-4-5-7-18(16)33-12-19(30)28-25-11-14-10-15(24)8-9-17(14)29/h4-11,21,29H,3,12H2,1-2H3,(H,28,30)(H2,26,27,34)/t21-/m0/s1
• InChIKey: HGNYQHNJPSEIGX-NRFANRHFSA-N
• XLogP: 2.93
• TPSA: 121.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065656) is ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc(Cl)ccc1O.

What is the InChIKey of ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HGNYQHNJPSEIGX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-3-32-22(31)20-13(2)26-23(34)27-21(20)16-6-4-5-7-18(16)33-12-19(30)28-25-11-14-10-15(24)8-9-17(14)29/h4-11,21,29H,3,12H2,1-2H3,(H,28,30)(H2,26,27,34)/t21-/m0/s1.

What are the key properties of ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).