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

C42H32FN3O6S — CID 10700085

IUPAC4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C42H32FN3O6S/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(52-36-13-7-6-10-33(36)27-8-2-1-3-9-27)23-31(46)24-44-39(48)29-16-14-26(15-17-29)22-37-40(49)45-42(51)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,51)/b37-22-/t31-,32+/m0/s1
InChIKeyRTQPUJJWJXJJNN-HPUMGSKDSA-N
MW725.80 g/mol
LogP7.14
Rot. Bonds10

About 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 10700085) has the molecular formula C42H32FN3O6S and a molecular weight of 725.80 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-phenylphenoxy)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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide
PubChem CID10700085
Molecular FormulaC42H32FN3O6S
Molecular Weight725.80 g/mol
Exact Mass725.20
IUPAC Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C42H32FN3O6S/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(52-36-13-7-6-10-33(36)27-8-2-1-3-9-27)23-31(46)24-44-39(48)29-16-14-26(15-17-29)22-37-40(49)45-42(51)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,51)/b37-22-/t31-,32+/m0/s1
InChIKeyRTQPUJJWJXJJNN-HPUMGSKDSA-N
XLogP7.14
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 57.14
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-phenylphenoxy)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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide (CID 10700085) is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)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-phenylphenoxy)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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide is O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is RTQPUJJWJXJJNN-HPUMGSKDSA-N. The full InChI is InChI=1S/C42H32FN3O6S/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(52-36-13-7-6-10-33(36)27-8-2-1-3-9-27)23-31(46)24-44-39(48)29-16-14-26(15-17-29)22-37-40(49)45-42(51)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,51)/b37-22-/t31-,32+/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-phenylphenoxy)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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 725.80 g/mol, XLogP of 7.14, 10 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-phenylphenoxy)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 10700085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).