(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C15H13ClN4OS — CID 18843721

IUPAC(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C15H13ClN4OS/c1-19-7-3-4-10(19)8-13-14(21)20(2)15(22-13)18-12-5-6-17-9-11(12)16/h3-9H,1-2H3/b13-8+,18-15+
InChIKeyWHQHOWACZQTXRO-JSVSDUBLSA-N
MW332.82 g/mol
LogP3.31
Rot. Bonds2

About (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18843721) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18843721
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C15H13ClN4OS/c1-19-7-3-4-10(19)8-13-14(21)20(2)15(22-13)18-12-5-6-17-9-11(12)16/h3-9H,1-2H3/b13-8+,18-15+
InChIKeyWHQHOWACZQTXRO-JSVSDUBLSA-N
XLogP3.31
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.31
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

(5E)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842176
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843736
(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843718
(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843704
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843739
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843686
(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
(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842279
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408680
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843775
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843981

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 18843721) is (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1ccncc1Cl.
What is the InChIKey of (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WHQHOWACZQTXRO-JSVSDUBLSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-19-7-3-4-10(19)8-13-14(21)20(2)15(22-13)18-12-5-6-17-9-11(12)16/h3-9H,1-2H3/b13-8+,18-15+.
What are the key properties of (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 332.82 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).