2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one

C33H30Cl2N6O5S — CID 162670303

IUPAC2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
SMILESCC1(C)O[C@H]2O[C@@H](C3SC(Cc4nc5ccccc5[nH]4)C(=O)N3c3ccc(Cl)cc3)[C@@H](OCc3cn(-c4ccc(Cl)cc4)nn3)[C@H]2O1
InChIInChI=1S/C33H30Cl2N6O5S/c1-33(2)45-29-27(43-17-20-16-40(39-38-20)21-11-7-18(34)8-12-21)28(44-32(29)46-33)31-41(22-13-9-19(35)10-14-22)30(42)25(47-31)15-26-36-23-5-3-4-6-24(23)37-26/h3-14,16,25,27-29,31-32H,15,17H2,1-2H3,(H,36,37)/t25?,27-,28-,29-,31?,32-/m1/s1
InChIKeyCQZDWJVLXWACON-FUNYQGTFSA-N
MW693.61 g/mol
LogP5.93
Rot. Bonds8

About 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one

2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one (PubChem CID 162670303) has the molecular formula C33H30Cl2N6O5S and a molecular weight of 693.61 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
PubChem CID162670303
Molecular FormulaC33H30Cl2N6O5S
Molecular Weight693.61 g/mol
Exact Mass692.14
IUPAC Name2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
SMILESCC1(C)O[C@H]2O[C@@H](C3SC(Cc4nc5ccccc5[nH]4)C(=O)N3c3ccc(Cl)cc3)[C@@H](OCc3cn(-c4ccc(Cl)cc4)nn3)[C@H]2O1
InChIInChI=1S/C33H30Cl2N6O5S/c1-33(2)45-29-27(43-17-20-16-40(39-38-20)21-11-7-18(34)8-12-21)28(44-32(29)46-33)31-41(22-13-9-19(35)10-14-22)30(42)25(47-31)15-26-36-23-5-3-4-6-24(23)37-26/h3-14,16,25,27-29,31-32H,15,17H2,1-2H3,(H,36,37)/t25?,27-,28-,29-,31?,32-/m1/s1
InChIKeyCQZDWJVLXWACON-FUNYQGTFSA-N
XLogP5.93
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one (CID 162670303) is 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one is CC1(C)O[C@H]2O[C@@H](C3SC(Cc4nc5ccccc5[nH]4)C(=O)N3c3ccc(Cl)cc3)[C@@H](OCc3cn(-c4ccc(Cl)cc4)nn3)[C@H]2O1.
What is the InChIKey of 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The InChIKey is CQZDWJVLXWACON-FUNYQGTFSA-N. The full InChI is InChI=1S/C33H30Cl2N6O5S/c1-33(2)45-29-27(43-17-20-16-40(39-38-20)21-11-7-18(34)8-12-21)28(44-32(29)46-33)31-41(22-13-9-19(35)10-14-22)30(42)25(47-31)15-26-36-23-5-3-4-6-24(23)37-26/h3-14,16,25,27-29,31-32H,15,17H2,1-2H3,(H,36,37)/t25?,27-,28-,29-,31?,32-/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one has a molecular weight of 693.61 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162670303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).