(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C31H25ClN2O2S — CID 126084072

IUPAC(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C31H25ClN2O2S/c32-27-15-7-14-26(17-27)22-36-28-16-8-13-25(18-28)19-29-30(35)34(21-24-11-5-2-6-12-24)31(37-29)33-20-23-9-3-1-4-10-23/h1-19H,20-22H2/b29-19-,33-31-
InChIKeyFMWFCNLEJJCVCE-HZVMBZBSSA-N
MW525.07 g/mol
LogP7.59
Rot. Bonds8

About (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126084072) has the molecular formula C31H25ClN2O2S and a molecular weight of 525.07 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID126084072
Molecular FormulaC31H25ClN2O2S
Molecular Weight525.07 g/mol
Exact Mass524.13
IUPAC Name(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C31H25ClN2O2S/c32-27-15-7-14-26(17-27)22-36-28-16-8-13-25(18-28)19-29-30(35)34(21-24-11-5-2-6-12-24)31(37-29)33-20-23-9-3-1-4-10-23/h1-19H,20-22H2/b29-19-,33-31-
InChIKeyFMWFCNLEJJCVCE-HZVMBZBSSA-N
XLogP7.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-benzyl-2-benzylimino-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126089663
(5E)-3-benzyl-2-benzylimino-5-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126085330
(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-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 21207006
(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-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126085922
(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
(5E)-3-benzyl-2-benzylimino-5-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126086224
(5Z)-3-benzyl-2-benzylimino-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 99679189
(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 21209512
(5Z)-3-benzyl-2-benzylimino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 21207022
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126084072) is (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is FMWFCNLEJJCVCE-HZVMBZBSSA-N. The full InChI is InChI=1S/C31H25ClN2O2S/c32-27-15-7-14-26(17-27)22-36-28-16-8-13-25(18-28)19-29-30(35)34(21-24-11-5-2-6-12-24)31(37-29)33-20-23-9-3-1-4-10-23/h1-19H,20-22H2/b29-19-,33-31-.
What are the key properties of (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 525.07 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-2-benzylimino-5-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126084072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).