[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C21H22N4O5S3 — CID 25251004

IUPAC[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N4O5S3/c1-4-29-19-11-16(12-22-24-20(26)13-31-21-25-23-15(3)32-21)7-10-18(19)30-33(27,28)17-8-5-14(2)6-9-17/h5-12H,4,13H2,1-3H3,(H,24,26)/b22-12+
InChIKeyOTHRMEULCZWQAJ-WSDLNYQXSA-N
MW506.63 g/mol
LogP3.56
Rot. Bonds10

About [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 25251004) has the molecular formula C21H22N4O5S3 and a molecular weight of 506.63 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID25251004
Molecular FormulaC21H22N4O5S3
Molecular Weight506.63 g/mol
Exact Mass506.08
IUPAC Name[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N4O5S3/c1-4-29-19-11-16(12-22-24-20(26)13-31-21-25-23-15(3)32-21)7-10-18(19)30-33(27,28)17-8-5-14(2)6-9-17/h5-12H,4,13H2,1-3H3,(H,24,26)/b22-12+
InChIKeyOTHRMEULCZWQAJ-WSDLNYQXSA-N
XLogP3.56
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 5429358
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208840
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
2-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6886599
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 25251004) is [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OTHRMEULCZWQAJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O5S3/c1-4-29-19-11-16(12-22-24-20(26)13-31-21-25-23-15(3)32-21)7-10-18(19)30-33(27,28)17-8-5-14(2)6-9-17/h5-12H,4,13H2,1-3H3,(H,24,26)/b22-12+.
What are the key properties of [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 506.63 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25251004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).