(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H16ClN3OS — CID 18843880

IUPAC(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-3-10-23-18(24)17(11-14-6-4-13(2)5-7-14)25-19(23)22-16-8-9-21-12-15(16)20/h3-9,11-12H,1,10H2,2H3/b17-11-,22-19+
InChIKeyXWOFMELFDKWCMZ-PBVZKUNTSA-N
MW369.88 g/mol
LogP4.83
Rot. Bonds4

About (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843880) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID18843880
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-3-10-23-18(24)17(11-14-6-4-13(2)5-7-14)25-19(23)22-16-8-9-21-12-15(16)20/h3-9,11-12H,1,10H2,2H3/b17-11-,22-19+
InChIKeyXWOFMELFDKWCMZ-PBVZKUNTSA-N
XLogP4.83
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843880) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N/c1ccncc1Cl.
What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is XWOFMELFDKWCMZ-PBVZKUNTSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-3-10-23-18(24)17(11-14-6-4-13(2)5-7-14)25-19(23)22-16-8-9-21-12-15(16)20/h3-9,11-12H,1,10H2,2H3/b17-11-,22-19+.
What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 369.88 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).