(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C36H30N4O2S — CID 18807059

IUPAC(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S/C1=N/c1ccc(OCC)cc1
InChIInChI=1S/C36H30N4O2S/c1-3-23-39-35(41)34(43-36(39)37-29-17-21-31(22-18-29)42-4-2)24-26-15-19-30(20-16-26)40-33(28-13-9-6-10-14-28)25-32(38-40)27-11-7-5-8-12-27/h3,5-22,24-25H,1,4,23H2,2H3/b34-24-,37-36+
InChIKeyGTSIJSCIPMTQAV-ZUXXOQSWSA-N
MW582.73 g/mol
LogP8.40
Rot. Bonds9

About (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18807059) has the molecular formula C36H30N4O2S and a molecular weight of 582.73 g/mol. Its IUPAC name is (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID18807059
Molecular FormulaC36H30N4O2S
Molecular Weight582.73 g/mol
Exact Mass582.21
IUPAC Name(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S/C1=N/c1ccc(OCC)cc1
InChIInChI=1S/C36H30N4O2S/c1-3-23-39-35(41)34(43-36(39)37-29-17-21-31(22-18-29)42-4-2)24-26-15-19-30(20-16-26)40-33(28-13-9-6-10-14-28)25-32(38-40)27-11-7-5-8-12-27/h3,5-22,24-25H,1,4,23H2,2H3/b34-24-,37-36+
InChIKeyGTSIJSCIPMTQAV-ZUXXOQSWSA-N
XLogP8.40
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 4704564
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 4111491
(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18807253
2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 3444100
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6474304
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435642
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18807059) is (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S/C1=N/c1ccc(OCC)cc1.
What is the InChIKey of (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is GTSIJSCIPMTQAV-ZUXXOQSWSA-N. The full InChI is InChI=1S/C36H30N4O2S/c1-3-23-39-35(41)34(43-36(39)37-29-17-21-31(22-18-29)42-4-2)24-26-15-19-30(20-16-26)40-33(28-13-9-6-10-14-28)25-32(38-40)27-11-7-5-8-12-27/h3,5-22,24-25H,1,4,23H2,2H3/b34-24-,37-36+.
What are the key properties of (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 582.73 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18807059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).