(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C41H34Cl5N5O4S — CID 142772749

IUPAC(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1Cl)N1CCN(C(CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C41H34Cl5N5O4S/c42-28-9-5-26(6-10-28)21-37-39(52)51(41(54)56-37)23-35(27-7-11-29(43)12-8-27)49-17-19-50(20-18-49)40(53)38(32-3-1-2-4-33(32)45)55-36(24-48-16-15-47-25-48)31-14-13-30(44)22-34(31)46/h1-16,21-22,25,35-36,38H,17-20,23-24H2/b37-21-
InChIKeyMUYRKYMVHSUIOS-DBSPGSINSA-N
MW870.09 g/mol
LogP10.27
Rot. Bonds12

About (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 142772749) has the molecular formula C41H34Cl5N5O4S and a molecular weight of 870.09 g/mol. Its IUPAC name is (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID142772749
Molecular FormulaC41H34Cl5N5O4S
Molecular Weight870.09 g/mol
Exact Mass867.08
IUPAC Name(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1Cl)N1CCN(C(CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C41H34Cl5N5O4S/c42-28-9-5-26(6-10-28)21-37-39(52)51(41(54)56-37)23-35(27-7-11-29(43)12-8-27)49-17-19-50(20-18-49)40(53)38(32-3-1-2-4-33(32)45)55-36(24-48-16-15-47-25-48)31-14-13-30(44)22-34(31)46/h1-16,21-22,25,35-36,38H,17-20,23-24H2/b37-21-
InChIKeyMUYRKYMVHSUIOS-DBSPGSINSA-N
XLogP10.27
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.09
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142772758
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286067
1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
CID 70603911
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
CID 166236019
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3898055
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 142772749) is (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1Cl)N1CCN(C(CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MUYRKYMVHSUIOS-DBSPGSINSA-N. The full InChI is InChI=1S/C41H34Cl5N5O4S/c42-28-9-5-26(6-10-28)21-37-39(52)51(41(54)56-37)23-35(27-7-11-29(43)12-8-27)49-17-19-50(20-18-49)40(53)38(32-3-1-2-4-33(32)45)55-36(24-48-16-15-47-25-48)31-14-13-30(44)22-34(31)46/h1-16,21-22,25,35-36,38H,17-20,23-24H2/b37-21-.
What are the key properties of (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 870.09 g/mol, XLogP of 10.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-chlorophenyl)-2-[4-[2-(2-chlorophenyl)-2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]acetyl]piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142772749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).