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

C43H34FN3O5S2 — CID 10580948

IUPACN-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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](OCc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C43H34FN3O5S2/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(52-26-31-10-4-5-11-35(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(53)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,53)/b38-22-/t33-,34+/m0/s1
InChIKeyKRUHXKUHSNAXLQ-YWQLYGLQSA-N
MW755.89 g/mol
LogP7.44
Rot. Bonds11

About N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 10580948) has the molecular formula C43H34FN3O5S2 and a molecular weight of 755.89 g/mol. Its IUPAC name is N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID10580948
Molecular FormulaC43H34FN3O5S2
Molecular Weight755.89 g/mol
Exact Mass755.19
IUPAC NameN-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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](OCc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C43H34FN3O5S2/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(52-26-31-10-4-5-11-35(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(53)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,53)/b38-22-/t33-,34+/m0/s1
InChIKeyKRUHXKUHSNAXLQ-YWQLYGLQSA-N
XLogP7.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 57.44
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-phenylphenyl)methoxy]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-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 10580948) is N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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-phenylphenyl)methoxy]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-phenylphenyl)methoxy]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](OCc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is KRUHXKUHSNAXLQ-YWQLYGLQSA-N. The full InChI is InChI=1S/C43H34FN3O5S2/c44-32-20-18-29(19-21-32)39(48)36-12-6-7-13-37(36)42(51)47-25-34(52-26-31-10-4-5-11-35(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(53)54-38/h1-22,33-34H,23-26H2,(H,45,49)(H,46,50,53)/b38-22-/t33-,34+/m0/s1.
What are the key properties of N-[[(2S,4R)-1-[2-(4-fluorobenzoyl)benzoyl]-4-[(2-phenylphenyl)methoxy]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-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 755.89 g/mol, XLogP of 7.44, 11 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-phenylphenyl)methoxy]pyrrolidin-2-yl]methyl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 10580948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).