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

C20H19ClN2O4S — CID 135447199

IUPAC2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(OC)c1OC
InChIInChI=1S/C20H19ClN2O4S/c1-11-13(21)6-5-7-14(11)22-20-23-19(24)17(28-20)10-12-8-15(25-2)18(27-4)16(9-12)26-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyOYCBIAUWJPZXNQ-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.57
Rot. Bonds5

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

2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135447199) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135447199
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(OC)c1OC
InChIInChI=1S/C20H19ClN2O4S/c1-11-13(21)6-5-7-14(11)22-20-23-19(24)17(28-20)10-12-8-15(25-2)18(27-4)16(9-12)26-3/h5-10H,1-4H3,(H,22,23,24)
InChIKeyOYCBIAUWJPZXNQ-UHFFFAOYSA-N
XLogP4.57
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135708565
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135518517
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137136702
2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135452699
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(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
(5E)-5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136564

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135447199) is 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OYCBIAUWJPZXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-11-13(21)6-5-7-14(11)22-20-23-19(24)17(28-20)10-12-8-15(25-2)18(27-4)16(9-12)26-3/h5-10H,1-4H3,(H,22,23,24).
What are the key properties of 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 418.90 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135447199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).