3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide

C36H33N3O9S — CID 134321998

IUPAC3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(C(O)(O)C(O)(O)NC(=O)CC2SC(c3ccc(C#Cc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C36H33N3O9S/c1-47-28-18-17-26(20-29(28)48-2)35(43,44)36(45,46)38-31(40)21-30-33(42)39(27-10-6-9-25(19-27)32(37)41)34(49-30)24-15-13-23(14-16-24)12-11-22-7-4-3-5-8-22/h3-10,13-20,30,34,43-46H,21H2,1-2H3,(H2,37,41)(H,38,40)
InChIKeyFSKUBFVDBTXUTP-UHFFFAOYSA-N
MW683.74 g/mol
LogP2.33
Rot. Bonds10

About 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide

3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide (PubChem CID 134321998) has the molecular formula C36H33N3O9S and a molecular weight of 683.74 g/mol. Its IUPAC name is 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
PubChem CID134321998
Molecular FormulaC36H33N3O9S
Molecular Weight683.74 g/mol
Exact Mass683.19
IUPAC Name3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(C(O)(O)C(O)(O)NC(=O)CC2SC(c3ccc(C#Cc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C36H33N3O9S/c1-47-28-18-17-26(20-29(28)48-2)35(43,44)36(45,46)38-31(40)21-30-33(42)39(27-10-6-9-25(19-27)32(37)41)34(49-30)24-15-13-23(14-16-24)12-11-22-7-4-3-5-8-22/h3-10,13-20,30,34,43-46H,21H2,1-2H3,(H2,37,41)(H,38,40)
InChIKeyFSKUBFVDBTXUTP-UHFFFAOYSA-N
XLogP2.33
TPSA191.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-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-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide (CID 134321998) is 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-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-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-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-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide is COc1ccc(C(O)(O)C(O)(O)NC(=O)CC2SC(c3ccc(C#Cc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC.
What is the InChIKey of 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FSKUBFVDBTXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O9S/c1-47-28-18-17-26(20-29(28)48-2)35(43,44)36(45,46)38-31(40)21-30-33(42)39(27-10-6-9-25(19-27)32(37)41)34(49-30)24-15-13-23(14-16-24)12-11-22-7-4-3-5-8-22/h3-10,13-20,30,34,43-46H,21H2,1-2H3,(H2,37,41)(H,38,40).
What are the key properties of 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide?
3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 683.74 g/mol, XLogP of 2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 134321998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).