[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate

C20H25N3O6S3 — CID 22086192

About [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate

[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate (PubChem CID 22086192) has the molecular formula C20H25N3O6S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
• PubChem CID: 22086192
• Molecular Formula: C20H25N3O6S3
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.09
• IUPAC Name: [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1c(C(=S)c2ccc3c(c2C)/C(=N\OC)CCS3(=O)=O)cnn1CC
• InChI: InChI=1S/C20H25N3O6S3/c1-5-10-32(26,27)29-20-15(12-21-23(20)6-2)19(30)14-7-8-17-18(13(14)3)16(22-28-4)9-11-31(17,24)25/h7-8,12H,5-6,9-11H2,1-4H3/b22-16-
• InChIKey: OOECAIVIQATWMZ-JWGURIENSA-N
• XLogP: 2.62
• TPSA: 116.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate?

The IUPAC name of [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate (CID 22086192) is [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate.

What is the SMILES notation for [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate?

The canonical SMILES for [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(C(=S)c2ccc3c(c2C)/C(=N\OC)CCS3(=O)=O)cnn1CC.

What is the InChIKey of [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate?

The InChIKey is OOECAIVIQATWMZ-JWGURIENSA-N. The full InChI is InChI=1S/C20H25N3O6S3/c1-5-10-32(26,27)29-20-15(12-21-23(20)6-2)19(30)14-7-8-17-18(13(14)3)16(22-28-4)9-11-31(17,24)25/h7-8,12H,5-6,9-11H2,1-4H3/b22-16-.

What are the key properties of [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate?

[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate has a molecular weight of 499.64 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate is sourced from PubChem (CID 22086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).