[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate

C30H23ClN2O4S2 — CID 126088568

IUPAC[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate
SMILESO=C1/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C30H23ClN2O4S2/c31-25-16-17-27(37-39(35,36)26-14-8-3-9-15-26)24(18-25)19-28-29(34)33(21-23-12-6-2-7-13-23)30(38-28)32-20-22-10-4-1-5-11-22/h1-19H,20-21H2/b28-19+,32-30-
InChIKeyRQYKNIWSOBZYKW-URVOCPGOSA-N
MW575.11 g/mol
LogP6.78
Rot. Bonds8

About [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate

[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate (PubChem CID 126088568) has the molecular formula C30H23ClN2O4S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate
PubChem CID126088568
Molecular FormulaC30H23ClN2O4S2
Molecular Weight575.11 g/mol
Exact Mass574.08
IUPAC Name[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate
SMILESO=C1/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C30H23ClN2O4S2/c31-25-16-17-27(37-39(35,36)26-14-8-3-9-15-26)24(18-25)19-28-29(34)33(21-23-12-6-2-7-13-23)30(38-28)32-20-22-10-4-1-5-11-22/h1-19H,20-21H2/b28-19+,32-30-
InChIKeyRQYKNIWSOBZYKW-URVOCPGOSA-N
XLogP6.78
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-benzyl-2-benzylimino-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126092456
(5E)-3-benzyl-2-benzylimino-5-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126086224
3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2852396
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 2294794
(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 21209512
(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3602044
5-(anthracen-9-ylmethylidene)-3-benzyl-2-benzylimino-1,3-thiazolidin-4-one
CID 3489358
(5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126083407
(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126084072
(5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126099012
(5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126092841

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate (CID 126088568) is [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate is O=C1/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate?
The InChIKey is RQYKNIWSOBZYKW-URVOCPGOSA-N. The full InChI is InChI=1S/C30H23ClN2O4S2/c31-25-16-17-27(37-39(35,36)26-14-8-3-9-15-26)24(18-25)19-28-29(34)33(21-23-12-6-2-7-13-23)30(38-28)32-20-22-10-4-1-5-11-22/h1-19H,20-21H2/b28-19+,32-30-.
What are the key properties of [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate?
[2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate has a molecular weight of 575.11 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-4-chlorophenyl] benzenesulfonate is sourced from PubChem (CID 126088568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).