(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

C29H24N4O5S — CID 2394649

IUPAC(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/CCN3C(=O)S/C(=C\c4cccnc4)C3=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H24N4O5S/c1-2-38-21-11-9-20(10-12-21)33-26(34)23-8-4-3-7-22(23)24(27(33)35)18-31-14-15-32-28(36)25(39-29(32)37)16-19-6-5-13-30-17-19/h3-13,16-18,35H,2,14-15H2,1H3/b25-16-,31-18+
InChIKeyXFIWPKNRZVNRJG-HCSITHJTSA-N
MW540.60 g/mol
LogP4.65
Rot. Bonds8

About (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 2394649) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID2394649
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC Name(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/CCN3C(=O)S/C(=C\c4cccnc4)C3=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H24N4O5S/c1-2-38-21-11-9-20(10-12-21)33-26(34)23-8-4-3-7-22(23)24(27(33)35)18-31-14-15-32-28(36)25(39-29(32)37)16-19-6-5-13-30-17-19/h3-13,16-18,35H,2,14-15H2,1H3/b25-16-,31-18+
InChIKeyXFIWPKNRZVNRJG-HCSITHJTSA-N
XLogP4.65
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 16546856
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 135674658
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6290014
(5Z)-3-(4-ethoxyphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18839726
4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7006718
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 2457532

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 2394649) is (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is CCOc1ccc(-n2c(O)c(/C=N/CCN3C(=O)S/C(=C\c4cccnc4)C3=O)c3ccccc3c2=O)cc1.
What is the InChIKey of (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is XFIWPKNRZVNRJG-HCSITHJTSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-2-38-21-11-9-20(10-12-21)33-26(34)23-8-4-3-7-22(23)24(27(33)35)18-31-14-15-32-28(36)25(39-29(32)37)16-19-6-5-13-30-17-19/h3-13,16-18,35H,2,14-15H2,1H3/b25-16-,31-18+.
What are the key properties of (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 540.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]ethyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2394649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).