(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C22H24N2O4S — CID 46237175

IUPAC(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCC(C)/N=C1\S/C(=C\c2ccc(OCC(O)CO)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-15(2)23-22-24(17-6-4-3-5-7-17)21(27)20(29-22)12-16-8-10-19(11-9-16)28-14-18(26)13-25/h3-12,15,18,25-26H,13-14H2,1-2H3/b20-12-,23-22-
InChIKeyPQINQIPEVQVMCM-SASMBBMYSA-N
MW412.51 g/mol
LogP3.30
Rot. Bonds7

About (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46237175) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
PubChem CID46237175
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCC(C)/N=C1\S/C(=C\c2ccc(OCC(O)CO)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-15(2)23-22-24(17-6-4-3-5-7-17)21(27)20(29-22)12-16-8-10-19(11-9-16)28-14-18(26)13-25/h3-12,15,18,25-26H,13-14H2,1-2H3/b20-12-,23-22-
InChIKeyPQINQIPEVQVMCM-SASMBBMYSA-N
XLogP3.30
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

Ponesimod
CID 11363176
5-(4-Hydroxy-3-methoxybenzylidene)-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 1377804
(2E,5Z)-5-[4-(dimethylamino)benzylidene]-2-[(4-ethoxyphenyl)imino]-3-ethyl-1,3-thiazolidin-4-one
CID 1809763
(Z)-5-((Z)-3-chloro-4-((S)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one
CID 11224984
(Z,Z)-5-[4-(2-Hydroxy-ethoxy)-benzylidene]-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 11315069
(Z,Z)-5-[4-(3-Hydroxy-propoxy)-benzylidene]-2-isopropylimino-3-phenylthiazolidin-4-one
CID 46237052
(5Z)-5-[[3-chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 46237180
(4-{[4-Oxo-3-phenyl-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid
CID 2254703
(Z,Z)-5-(4-Hydroxy-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236807
(Z,Z)-5-(4-Hydroxy-3-methoxy-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236810
(Z,Z)-2-Isopropylimino-5-(4-methoxy-benzylidene)-3-phenyl-thiazolidin-4-one
CID 46236811
(Z,Z)-5-(3,4-Dimethoxy-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236929

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46237175) is (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C\c2ccc(OCC(O)CO)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is PQINQIPEVQVMCM-SASMBBMYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15(2)23-22-24(17-6-4-3-5-7-17)21(27)20(29-22)12-16-8-10-19(11-9-16)28-14-18(26)13-25/h3-12,15,18,25-26H,13-14H2,1-2H3/b20-12-,23-22-.
What are the key properties of (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 412.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46237175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).