N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine

C36H41Cl2N7O4S — CID 54065486

IUPACN-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine
SMILESCOC1CN(C(C)C)/C(=N/c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)S1
InChIInChI=1S/C36H41Cl2N7O4S/c1-25(2)45-19-34(46-3)50-35(45)41-27-5-7-28(8-6-27)42-14-16-43(17-15-42)29-9-11-30(12-10-29)47-20-31-21-48-36(49-31,22-44-24-39-23-40-44)32-13-4-26(37)18-33(32)38/h4-13,18,23-25,31,34H,14-17,19-22H2,1-3H3/b41-35-/t31-,34?,36-/m1/s1
InChIKeyMCQISKAMPQCXPT-WSSPPDTASA-N
MW738.74 g/mol
LogP6.68
Rot. Bonds11

About N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine

N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine (PubChem CID 54065486) has the molecular formula C36H41Cl2N7O4S and a molecular weight of 738.74 g/mol. Its IUPAC name is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine
PubChem CID54065486
Molecular FormulaC36H41Cl2N7O4S
Molecular Weight738.74 g/mol
Exact Mass737.23
IUPAC NameN-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine
SMILESCOC1CN(C(C)C)/C(=N/c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)S1
InChIInChI=1S/C36H41Cl2N7O4S/c1-25(2)45-19-34(46-3)50-35(45)41-27-5-7-28(8-6-27)42-14-16-43(17-15-42)29-9-11-30(12-10-29)47-20-31-21-48-36(49-31,22-44-24-39-23-40-44)32-13-4-26(37)18-33(32)38/h4-13,18,23-25,31,34H,14-17,19-22H2,1-3H3/b41-35-/t31-,34?,36-/m1/s1
InChIKeyMCQISKAMPQCXPT-WSSPPDTASA-N
XLogP6.68
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.74
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine?
The IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine (CID 54065486) is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine?
The canonical SMILES for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine is COC1CN(C(C)C)/C(=N/c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)S1.
What is the InChIKey of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine?
The InChIKey is MCQISKAMPQCXPT-WSSPPDTASA-N. The full InChI is InChI=1S/C36H41Cl2N7O4S/c1-25(2)45-19-34(46-3)50-35(45)41-27-5-7-28(8-6-27)42-14-16-43(17-15-42)29-9-11-30(12-10-29)47-20-31-21-48-36(49-31,22-44-24-39-23-40-44)32-13-4-26(37)18-33(32)38/h4-13,18,23-25,31,34H,14-17,19-22H2,1-3H3/b41-35-/t31-,34?,36-/m1/s1.
What are the key properties of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine?
N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine has a molecular weight of 738.74 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methoxy-3-propan-2-yl-1,3-thiazolidin-2-imine is sourced from PubChem (CID 54065486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).