(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

C24H24N4O6S — CID 96570928

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1
InChIInChI=1S/C24H24N4O6S/c1-33-17-5-6-18(19(12-17)34-2)28-14-16(11-21(28)29)22(30)26-8-9-27-23(31)20(35-24(27)32)10-15-4-3-7-25-13-15/h3-7,10,12-13,16H,8-9,11,14H2,1-2H3,(H,26,30)/b20-10+/t16-/m0/s1
InChIKeyPWXVNYGCJURVEY-UWSDUSPXSA-N
MW496.55 g/mol
LogP2.30
Rot. Bonds8

About (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 96570928) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID96570928
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1
InChIInChI=1S/C24H24N4O6S/c1-33-17-5-6-18(19(12-17)34-2)28-14-16(11-21(28)29)22(30)26-8-9-27-23(31)20(35-24(27)32)10-15-4-3-7-25-13-15/h3-7,10,12-13,16H,8-9,11,14H2,1-2H3,(H,26,30)/b20-10+/t16-/m0/s1
InChIKeyPWXVNYGCJURVEY-UWSDUSPXSA-N
XLogP2.30
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25336280
1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 71904661
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6378301
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 9317880
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 25359430
1-(2,4-dimethoxyphenyl)-5-oxo-N-(2-piperazin-1-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119444947

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 96570928) is (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PWXVNYGCJURVEY-UWSDUSPXSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-33-17-5-6-18(19(12-17)34-2)28-14-16(11-21(28)29)22(30)26-8-9-27-23(31)20(35-24(27)32)10-15-4-3-7-25-13-15/h3-7,10,12-13,16H,8-9,11,14H2,1-2H3,(H,26,30)/b20-10+/t16-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 96570928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).