(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one

C22H15Cl2N3OS — CID 18844072

IUPAC(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N\c2ccncc2Cl)N(c2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2N3OS/c1-14(15-7-9-16(23)10-8-15)20-21(28)27(17-5-3-2-4-6-17)22(29-20)26-19-11-12-25-13-18(19)24/h2-13H,1H3/b20-14-,26-22-
InChIKeyWHTUOZFAEOXNKH-KPWWWQDWSA-N
MW440.36 g/mol
LogP6.59
Rot. Bonds3

About (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one

(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18844072) has the molecular formula C22H15Cl2N3OS and a molecular weight of 440.36 g/mol. Its IUPAC name is (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID18844072
Molecular FormulaC22H15Cl2N3OS
Molecular Weight440.36 g/mol
Exact Mass439.03
IUPAC Name(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N\c2ccncc2Cl)N(c2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2N3OS/c1-14(15-7-9-16(23)10-8-15)20-21(28)27(17-5-3-2-4-6-17)22(29-20)26-19-11-12-25-13-18(19)24/h2-13H,1H3/b20-14-,26-22-
InChIKeyWHTUOZFAEOXNKH-KPWWWQDWSA-N
XLogP6.59
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18844072) is (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N\c2ccncc2Cl)N(c2ccccc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is WHTUOZFAEOXNKH-KPWWWQDWSA-N. The full InChI is InChI=1S/C22H15Cl2N3OS/c1-14(15-7-9-16(23)10-8-15)20-21(28)27(17-5-3-2-4-6-17)22(29-20)26-19-11-12-25-13-18(19)24/h2-13H,1H3/b20-14-,26-22-.
What are the key properties of (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 440.36 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).