(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one

C29H36N4O2S — CID 90671362

IUPAC(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1CC(O)CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36N4O2S/c34-26(21-31-16-18-32(19-17-31)25-14-8-3-9-15-25)22-33-28(35)27(20-23-10-4-1-5-11-23)36-29(33)30-24-12-6-2-7-13-24/h1-2,4-7,10-13,20,25-26,34H,3,8-9,14-19,21-22H2/b27-20+,30-29-
InChIKeySANBTOOACCJQFQ-GFYHBDFCSA-N
MW504.70 g/mol
LogP4.60
Rot. Bonds7

About (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 90671362) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID90671362
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1CC(O)CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36N4O2S/c34-26(21-31-16-18-32(19-17-31)25-14-8-3-9-15-25)22-33-28(35)27(20-23-10-4-1-5-11-23)36-29(33)30-24-12-6-2-7-13-24/h1-2,4-7,10-13,20,25-26,34H,3,8-9,14-19,21-22H2/b27-20+,30-29-
InChIKeySANBTOOACCJQFQ-GFYHBDFCSA-N
XLogP4.60
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50854868
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095
4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21212556
(5E)-3-ethyl-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555221
5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5126466
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21206948
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5166618
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 90671362) is (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1CC(O)CN1CCN(C2CCCCC2)CC1.
What is the InChIKey of (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is SANBTOOACCJQFQ-GFYHBDFCSA-N. The full InChI is InChI=1S/C29H36N4O2S/c34-26(21-31-16-18-32(19-17-31)25-14-8-3-9-15-25)22-33-28(35)27(20-23-10-4-1-5-11-23)36-29(33)30-24-12-6-2-7-13-24/h1-2,4-7,10-13,20,25-26,34H,3,8-9,14-19,21-22H2/b27-20+,30-29-.
What are the key properties of (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 504.70 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 90671362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).