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

C42H32FN3O5S2 — CID 10700199

IUPACN-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESO=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H32FN3O5S2/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(51-36-13-7-6-10-33(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(52)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,52)/b37-22-/t31-,32+/m0/s1
InChIKeyIXWOZWSRUIASSZ-HPUMGSKDSA-N
MW741.87 g/mol
LogP7.30
Rot. Bonds10

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

N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 10700199) has the molecular formula C42H32FN3O5S2 and a molecular weight of 741.87 g/mol. Its IUPAC name is N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID10700199
Molecular FormulaC42H32FN3O5S2
Molecular Weight741.87 g/mol
Exact Mass741.18
IUPAC NameN-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESO=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H32FN3O5S2/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(51-36-13-7-6-10-33(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(52)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,52)/b37-22-/t31-,32+/m0/s1
InChIKeyIXWOZWSRUIASSZ-HPUMGSKDSA-N
XLogP7.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 10700199) is N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is IXWOZWSRUIASSZ-HPUMGSKDSA-N. The full InChI is InChI=1S/C42H32FN3O5S2/c43-30-20-18-28(19-21-30)38(47)34-11-4-5-12-35(34)41(50)46-25-32(51-36-13-7-6-10-33(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(52)53-37/h1-22,31-32H,23-25H2,(H,44,48)(H,45,49,52)/b37-22-/t31-,32+/m0/s1.
What are the key properties of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 741.87 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-(2-phenylphenoxy)pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 10700199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).