[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C25H22N2O5S2 — CID 137069702

IUPAC[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22N2O5S2/c1-16-7-11-19(12-8-16)26-25-27-24(28)22(33-25)15-18-5-4-6-21(31-3)23(18)32-34(29,30)20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,26,27,28)/b22-15-
InChIKeyPPBVSPLRJMLMAM-JCMHNJIXSA-N
MW494.59 g/mol
LogP4.97
Rot. Bonds6

About [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137069702) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID137069702
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22N2O5S2/c1-16-7-11-19(12-8-16)26-25-27-24(28)22(33-25)15-18-5-4-6-21(31-3)23(18)32-34(29,30)20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,26,27,28)/b22-15-
InChIKeyPPBVSPLRJMLMAM-JCMHNJIXSA-N
XLogP4.97
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051116
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069978
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
CID 137043979
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535310
2-(4-fluorophenyl)imino-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135474947
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
(5Z)-5-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069655
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403838
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
5-[[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948491
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 137069702) is [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is PPBVSPLRJMLMAM-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-16-7-11-19(12-8-16)26-25-27-24(28)22(33-25)15-18-5-4-6-21(31-3)23(18)32-34(29,30)20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,26,27,28)/b22-15-.
What are the key properties of [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 494.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137069702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).