(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C27H30N4O4S — CID 92763093

IUPAC(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1
InChIInChI=1S/C27H30N4O4S/c1-3-29(4-2)21-12-10-19(11-13-21)16-23-26(34)30(27(35)36-23)15-14-28-25(33)20-17-24(32)31(18-20)22-8-6-5-7-9-22/h5-13,16,20H,3-4,14-15,17-18H2,1-2H3,(H,28,33)/b23-16-/t20-/m1/s1
InChIKeyVIJRKWAYHPZQSF-AOMYKUFJSA-N
MW506.63 g/mol
LogP3.74
Rot. Bonds9

About (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 92763093) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID92763093
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1
InChIInChI=1S/C27H30N4O4S/c1-3-29(4-2)21-12-10-19(11-13-21)16-23-26(34)30(27(35)36-23)15-14-28-25(33)20-17-24(32)31(18-20)22-8-6-5-7-9-22/h5-13,16,20H,3-4,14-15,17-18H2,1-2H3,(H,28,33)/b23-16-/t20-/m1/s1
InChIKeyVIJRKWAYHPZQSF-AOMYKUFJSA-N
XLogP3.74
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6378301
(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-[4-(diethylamino)phenyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113189737
(3S)-N-(2-acetamidoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94094414
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126218570
N-hexyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080521
(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
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
CID 55883057
(3R)-N-[2,2-dimethyl-3-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40736715
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide
CID 3888247
(3S)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 100904838
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 92763093) is (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CCN(CC)c1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1.
What is the InChIKey of (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is VIJRKWAYHPZQSF-AOMYKUFJSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-3-29(4-2)21-12-10-19(11-13-21)16-23-26(34)30(27(35)36-23)15-14-28-25(33)20-17-24(32)31(18-20)22-8-6-5-7-9-22/h5-13,16,20H,3-4,14-15,17-18H2,1-2H3,(H,28,33)/b23-16-/t20-/m1/s1.
What are the key properties of (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92763093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).