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

C22H16ClN3O2S — CID 18843990

IUPAC(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N\c3ccncc3Cl)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-28-17-9-7-15(8-10-17)13-20-21(27)26(16-5-3-2-4-6-16)22(29-20)25-19-11-12-24-14-18(19)23/h2-14H,1H3/b20-13-,25-22-
InChIKeyVAHVGVUQLKNGEL-ORVWWNJKSA-N
MW421.91 g/mol
LogP5.55
Rot. Bonds4

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18843990) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID18843990
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N\c3ccncc3Cl)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-28-17-9-7-15(8-10-17)13-20-21(27)26(16-5-3-2-4-6-16)22(29-20)25-19-11-12-24-14-18(19)23/h2-14H,1H3/b20-13-,25-22-
InChIKeyVAHVGVUQLKNGEL-ORVWWNJKSA-N
XLogP5.55
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844066
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18844005
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844059
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843784
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18844044
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843981
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844002
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18844003
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843712
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[1-(3-methoxyphenyl)ethylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844074
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 18843990) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N\c3ccncc3Cl)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is VAHVGVUQLKNGEL-ORVWWNJKSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-28-17-9-7-15(8-10-17)13-20-21(27)26(16-5-3-2-4-6-16)22(29-20)25-19-11-12-24-14-18(19)23/h2-14H,1H3/b20-13-,25-22-.
What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 421.91 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).