4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide

C43H34FN3O6S — CID 10556947

IUPAC4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C43H34FN3O6S/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(53-26-31-10-4-5-11-35(31)28-8-2-1-3-9-28)23-33(47)24-45-40(49)30-16-14-27(15-17-30)22-38-41(50)46-43(52)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,52)/b38-22-/t33-,34+/m0/s1
InChIKeyXIFSVBFIGYYBRP-YWQLYGLQSA-N
MW739.83 g/mol
LogP7.28
Rot. Bonds11

About 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide

4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 10556947) has the molecular formula C43H34FN3O6S and a molecular weight of 739.83 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide
PubChem CID10556947
Molecular FormulaC43H34FN3O6S
Molecular Weight739.83 g/mol
Exact Mass739.22
IUPAC Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C43H34FN3O6S/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(53-26-31-10-4-5-11-35(31)28-8-2-1-3-9-28)23-33(47)24-45-40(49)30-16-14-27(15-17-30)22-38-41(50)46-43(52)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,52)/b38-22-/t33-,34+/m0/s1
InChIKeyXIFSVBFIGYYBRP-YWQLYGLQSA-N
XLogP7.28
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide (CID 10556947) is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide is O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1.
What is the InChIKey of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is XIFSVBFIGYYBRP-YWQLYGLQSA-N. The full InChI is InChI=1S/C43H34FN3O6S/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(53-26-31-10-4-5-11-35(31)28-8-2-1-3-9-28)23-33(47)24-45-40(49)30-16-14-27(15-17-30)22-38-41(50)46-43(52)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,52)/b38-22-/t33-,34+/m0/s1.
What are the key properties of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide?
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 739.83 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 10556947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).