[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

C20H19NO3S2 — CID 129143918

IUPAC[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESC/C(=C1/C=CS/C1=N\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1C
InChIInChI=1S/C20H19NO3S2/c1-14-8-10-17(11-9-14)26(22,23)24-21-20-19(12-13-25-20)16(3)18-7-5-4-6-15(18)2/h4-13H,1-3H3/b19-16+,21-20-
InChIKeyYKMHQVBQFPWHHR-CCQVVWNHSA-N
MW385.51 g/mol
LogP5.06
Rot. Bonds4

About [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 129143918) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID129143918
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESC/C(=C1/C=CS/C1=N\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1C
InChIInChI=1S/C20H19NO3S2/c1-14-8-10-17(11-9-14)26(22,23)24-21-20-19(12-13-25-20)16(3)18-7-5-4-6-15(18)2/h4-13H,1-3H3/b19-16+,21-20-
InChIKeyYKMHQVBQFPWHHR-CCQVVWNHSA-N
XLogP5.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
CID 121406108
[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 76752184
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
CID 142744543
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 134482960

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (CID 129143918) is [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is C/C(=C1/C=CS/C1=N\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1C.
What is the InChIKey of [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is YKMHQVBQFPWHHR-CCQVVWNHSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-14-8-10-17(11-9-14)26(22,23)24-21-20-19(12-13-25-20)16(3)18-7-5-4-6-15(18)2/h4-13H,1-3H3/b19-16+,21-20-.
What are the key properties of [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 385.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 129143918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).