[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C24H19NO4S3 — CID 2272196

IUPAC[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C24H19NO4S3/c1-17-7-13-21(14-8-17)32(27,28)29-20-11-9-18(10-12-20)15-22-23(26)25(24(30)31-22)16-19-5-3-2-4-6-19/h2-15H,16H2,1H3/b22-15-
InChIKeyUSAITGWSRYTCPC-JCMHNJIXSA-N
MW481.62 g/mol
LogP5.16
Rot. Bonds6

About [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2272196) has the molecular formula C24H19NO4S3 and a molecular weight of 481.62 g/mol. Its IUPAC name is [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2272196
Molecular FormulaC24H19NO4S3
Molecular Weight481.62 g/mol
Exact Mass481.05
IUPAC Name[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C24H19NO4S3/c1-17-7-13-21(14-8-17)32(27,28)29-20-11-9-18(10-12-20)15-22-23(26)25(24(30)31-22)16-19-5-3-2-4-6-19/h2-15H,16H2,1H3/b22-15-
InChIKeyUSAITGWSRYTCPC-JCMHNJIXSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
3-[(4-methylphenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73372469
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 2294794
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
(5E)-3-benzyl-5-[[4-(1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348948
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926186
[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2581643
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 2272196) is [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1.
What is the InChIKey of [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is USAITGWSRYTCPC-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H19NO4S3/c1-17-7-13-21(14-8-17)32(27,28)29-20-11-9-18(10-12-20)15-22-23(26)25(24(30)31-22)16-19-5-3-2-4-6-19/h2-15H,16H2,1H3/b22-15-.
What are the key properties of [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 481.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2272196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).