(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H23Cl2N5O3S — CID 89077633

IUPAC(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccc(Cl)cc5Cl)o4)CC3)n2)S1
InChIInChI=1S/C25H23Cl2N5O3S/c26-16-1-3-19(20(27)11-16)21-4-2-18(35-21)14-28-13-15-6-9-32(10-7-15)24-29-8-5-17(30-24)12-22-23(33)31-25(34)36-22/h1-5,8,11-12,15,28H,6-7,9-10,13-14H2,(H,31,33,34)/b22-12+
InChIKeySOWJIDVJKHSBDT-WSDLNYQXSA-N
MW544.46 g/mol
LogP5.37
Rot. Bonds7

About (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077633) has the molecular formula C25H23Cl2N5O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077633
Molecular FormulaC25H23Cl2N5O3S
Molecular Weight544.46 g/mol
Exact Mass543.09
IUPAC Name(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccc(Cl)cc5Cl)o4)CC3)n2)S1
InChIInChI=1S/C25H23Cl2N5O3S/c26-16-1-3-19(20(27)11-16)21-4-2-18(35-21)14-28-13-15-6-9-32(10-7-15)24-29-8-5-17(30-24)12-22-23(33)31-25(34)36-22/h1-5,8,11-12,15,28H,6-7,9-10,13-14H2,(H,31,33,34)/b22-12+
InChIKeySOWJIDVJKHSBDT-WSDLNYQXSA-N
XLogP5.37
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077633) is (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccc(Cl)cc5Cl)o4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SOWJIDVJKHSBDT-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3S/c26-16-1-3-19(20(27)11-16)21-4-2-18(35-21)14-28-13-15-6-9-32(10-7-15)24-29-8-5-17(30-24)12-22-23(33)31-25(34)36-22/h1-5,8,11-12,15,28H,6-7,9-10,13-14H2,(H,31,33,34)/b22-12+.
What are the key properties of (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 544.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).