[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C18H12ClNO4S — CID 19582401

IUPAC[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C18H12ClNO4S/c1-11(21)24-15-4-2-3-12(9-15)10-16-17(22)20(18(23)25-16)14-7-5-13(19)6-8-14/h2-10H,1H3/b16-10+
InChIKeyCILDPKSNAVQCJD-MHWRWJLKSA-N
MW373.82 g/mol
LogP4.51
Rot. Bonds3

About [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 19582401) has the molecular formula C18H12ClNO4S and a molecular weight of 373.82 g/mol. Its IUPAC name is [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID19582401
Molecular FormulaC18H12ClNO4S
Molecular Weight373.82 g/mol
Exact Mass373.02
IUPAC Name[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C18H12ClNO4S/c1-11(21)24-15-4-2-3-12(9-15)10-16-17(22)20(18(23)25-16)14-7-5-13(19)6-8-14/h2-10H,1H3/b16-10+
InChIKeyCILDPKSNAVQCJD-MHWRWJLKSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
3-(4-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2861714
(5Z)-3-(4-chlorophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840509
(5Z)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840493
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18837002
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840889
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455
(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528194
2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415629
2-[3-[(E)-[3-(3,4-dichlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1327193
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836899

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 19582401) is [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is CILDPKSNAVQCJD-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12ClNO4S/c1-11(21)24-15-4-2-3-12(9-15)10-16-17(22)20(18(23)25-16)14-7-5-13(19)6-8-14/h2-10H,1H3/b16-10+.
What are the key properties of [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 373.82 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 19582401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).