3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide

C34H27Cl2N3O3S — CID 85338322

IUPAC3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(N2C(=O)C(CC(=O)NCCc3ccc(Cl)c(Cl)c3)SC2c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C34H27Cl2N3O3S/c35-28-16-13-24(19-29(28)36)17-18-38-31(40)21-30-33(42)39(27-8-4-7-26(20-27)32(37)41)34(43-30)25-14-11-23(12-15-25)10-9-22-5-2-1-3-6-22/h1-8,11-16,19-20,30,34H,17-18,21H2,(H2,37,41)(H,38,40)
InChIKeySVNKZPBBEWWCDQ-UHFFFAOYSA-N
MW628.58 g/mol
LogP6.39
Rot. Bonds8

About 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide

3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide (PubChem CID 85338322) has the molecular formula C34H27Cl2N3O3S and a molecular weight of 628.58 g/mol. Its IUPAC name is 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
PubChem CID85338322
Molecular FormulaC34H27Cl2N3O3S
Molecular Weight628.58 g/mol
Exact Mass627.12
IUPAC Name3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(N2C(=O)C(CC(=O)NCCc3ccc(Cl)c(Cl)c3)SC2c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C34H27Cl2N3O3S/c35-28-16-13-24(19-29(28)36)17-18-38-31(40)21-30-33(42)39(27-8-4-7-26(20-27)32(37)41)34(43-30)25-14-11-23(12-15-25)10-9-22-5-2-1-3-6-22/h1-8,11-16,19-20,30,34H,17-18,21H2,(H2,37,41)(H,38,40)
InChIKeySVNKZPBBEWWCDQ-UHFFFAOYSA-N
XLogP6.39
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide (CID 85338322) is 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide is NC(=O)c1cccc(N2C(=O)C(CC(=O)NCCc3ccc(Cl)c(Cl)c3)SC2c2ccc(C#Cc3ccccc3)cc2)c1.
What is the InChIKey of 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is SVNKZPBBEWWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O3S/c35-28-16-13-24(19-29(28)36)17-18-38-31(40)21-30-33(42)39(27-8-4-7-26(20-27)32(37)41)34(43-30)25-14-11-23(12-15-25)10-9-22-5-2-1-3-6-22/h1-8,11-16,19-20,30,34H,17-18,21H2,(H2,37,41)(H,38,40).
What are the key properties of 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 628.58 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 85338322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).