[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

C25H18N2O6S3 — CID 87100049

IUPAC[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4)S3)cc2)cc1
InChIInChI=1S/C25H18N2O6S3/c1-18-7-11-21(12-8-18)35(28,29)32-20-9-13-22(14-10-20)36(30,31)33-27-25-16-15-24(34-25)23(17-26)19-5-3-2-4-6-19/h2-16H,1H3/b24-23-,27-25+
InChIKeyVCGZAYHTYVNNNS-XQKYVAKCSA-N
MW538.63 g/mol
LogP5.02
Rot. Bonds7

About [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 87100049) has the molecular formula C25H18N2O6S3 and a molecular weight of 538.63 g/mol. Its IUPAC name is [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID87100049
Molecular FormulaC25H18N2O6S3
Molecular Weight538.63 g/mol
Exact Mass538.03
IUPAC Name[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4)S3)cc2)cc1
InChIInChI=1S/C25H18N2O6S3/c1-18-7-11-21(12-8-18)35(28,29)32-20-9-13-22(14-10-20)36(30,31)33-27-25-16-15-24(34-25)23(17-26)19-5-3-2-4-6-19/h2-16H,1H3/b24-23-,27-25+
InChIKeyVCGZAYHTYVNNNS-XQKYVAKCSA-N
XLogP5.02
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 87100049) is [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4)S3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is VCGZAYHTYVNNNS-XQKYVAKCSA-N. The full InChI is InChI=1S/C25H18N2O6S3/c1-18-7-11-21(12-8-18)35(28,29)32-20-9-13-22(14-10-20)36(30,31)33-27-25-16-15-24(34-25)23(17-26)19-5-3-2-4-6-19/h2-16H,1H3/b24-23-,27-25+.
What are the key properties of [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 538.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87100049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).