2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid

C35H30ClF4N5O6S — CID 167751983

IUPAC2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)COc1ccc(-c2ccc(CN3C(=O)C(CC(=O)Nc4ccc(F)c(Cl)c4)S/C3=N\CCc3ccccn3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29ClFN5O4S.C2HF3O2/c34-27-17-25(10-13-28(27)35)39-31(42)18-29-32(43)40(33(45-29)38-16-14-24-3-1-2-15-37-24)19-21-4-6-22(7-5-21)23-8-11-26(12-9-23)44-20-30(36)41;3-2(4,5)1(6)7/h1-13,15,17,29H,14,16,18-20H2,(H2,36,41)(H,39,42);(H,6,7)/b38-33-;
InChIKeyMDOLHXAZRPZJBW-AOFLLLLESA-N
MW760.17 g/mol
LogP6.11
Rot. Bonds12

About 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid

2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167751983) has the molecular formula C35H30ClF4N5O6S and a molecular weight of 760.17 g/mol. Its IUPAC name is 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID167751983
Molecular FormulaC35H30ClF4N5O6S
Molecular Weight760.17 g/mol
Exact Mass759.15
IUPAC Name2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)COc1ccc(-c2ccc(CN3C(=O)C(CC(=O)Nc4ccc(F)c(Cl)c4)S/C3=N\CCc3ccccn3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29ClFN5O4S.C2HF3O2/c34-27-17-25(10-13-28(27)35)39-31(42)18-29-32(43)40(33(45-29)38-16-14-24-3-1-2-15-37-24)19-21-4-6-22(7-5-21)23-8-11-26(12-9-23)44-20-30(36)41;3-2(4,5)1(6)7/h1-13,15,17,29H,14,16,18-20H2,(H2,36,41)(H,39,42);(H,6,7)/b38-33-;
InChIKeyMDOLHXAZRPZJBW-AOFLLLLESA-N
XLogP6.11
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.17
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid (CID 167751983) is 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid is NC(=O)COc1ccc(-c2ccc(CN3C(=O)C(CC(=O)Nc4ccc(F)c(Cl)c4)S/C3=N\CCc3ccccn3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MDOLHXAZRPZJBW-AOFLLLLESA-N. The full InChI is InChI=1S/C33H29ClFN5O4S.C2HF3O2/c34-27-17-25(10-13-28(27)35)39-31(42)18-29-32(43)40(33(45-29)38-16-14-24-3-1-2-15-37-24)19-21-4-6-22(7-5-21)23-8-11-26(12-9-23)44-20-30(36)41;3-2(4,5)1(6)7/h1-13,15,17,29H,14,16,18-20H2,(H2,36,41)(H,39,42);(H,6,7)/b38-33-;.
What are the key properties of 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 760.17 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[4-(2-amino-2-oxoethoxy)phenyl]phenyl]methyl]-4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167751983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).