(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C13H12ClNO3S — CID 163470582

IUPAC(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Cl)c1C
InChIInChI=1S/C13H12ClNO3S/c1-7-9(14)4-8(5-10(7)18-3)6-11-12(16)15(2)13(17)19-11/h4-6H,1-3H3/b11-6+
InChIKeyYQIXIJVZXQSTAR-IZZDOVSWSA-N
MW297.76 g/mol
LogP3.32
Rot. Bonds2

About (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 163470582) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID163470582
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Cl)c1C
InChIInChI=1S/C13H12ClNO3S/c1-7-9(14)4-8(5-10(7)18-3)6-11-12(16)15(2)13(17)19-11/h4-6H,1-3H3/b11-6+
InChIKeyYQIXIJVZXQSTAR-IZZDOVSWSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124550005
(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126346802
(5Z)-5-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 7318692
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
(5Z)-3-(4-chlorophenyl)-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126331129
ethyl 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509623
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126107420
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126062209
methyl (2S)-2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105888
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4246886
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 163470582) is (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Cl)c1C.
What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is YQIXIJVZXQSTAR-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7-9(14)4-8(5-10(7)18-3)6-11-12(16)15(2)13(17)19-11/h4-6H,1-3H3/b11-6+.
What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 297.76 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-methoxy-4-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163470582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).