2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H19ClN2O2S — CID 135504855

IUPAC2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccccc1C=C1S/C(=N/c2cccc(Cl)c2C)NC1=O
InChIInChI=1S/C20H19ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23-20(26-18)22-16-9-6-8-15(21)13(16)2/h4-10,12H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyWOJBJAWPDSSTMH-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.33
Rot. Bonds5

About 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135504855) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135504855
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccccc1C=C1S/C(=N/c2cccc(Cl)c2C)NC1=O
InChIInChI=1S/C20H19ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23-20(26-18)22-16-9-6-8-15(21)13(16)2/h4-10,12H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyWOJBJAWPDSSTMH-UHFFFAOYSA-N
XLogP5.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137059505
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135761053
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137136444
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137064697
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438909
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137022125
2-(3-chloro-2-methylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135485216
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130310
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137129140
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135504855) is 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCOc1ccccc1C=C1S/C(=N/c2cccc(Cl)c2C)NC1=O.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WOJBJAWPDSSTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23-20(26-18)22-16-9-6-8-15(21)13(16)2/h4-10,12H,3,11H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 386.90 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135504855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).