[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate

C13H12ClNO5S — CID 13103778

IUPAC[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(CC2SC(=O)NC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C13H12ClNO5S/c1-6(16)20-11-8(14)3-7(4-9(11)19-2)5-10-12(17)15-13(18)21-10/h3-4,10H,5H2,1-2H3,(H,15,17,18)
InChIKeyILVXZWYCUUODSP-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.17
Rot. Bonds4

About [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate

[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate (PubChem CID 13103778) has the molecular formula C13H12ClNO5S and a molecular weight of 329.76 g/mol. Its IUPAC name is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate
PubChem CID13103778
Molecular FormulaC13H12ClNO5S
Molecular Weight329.76 g/mol
Exact Mass329.01
IUPAC Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(CC2SC(=O)NC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C13H12ClNO5S/c1-6(16)20-11-8(14)3-7(4-9(11)19-2)5-10-12(17)15-13(18)21-10/h3-4,10H,5H2,1-2H3,(H,15,17,18)
InChIKeyILVXZWYCUUODSP-UHFFFAOYSA-N
XLogP2.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
N-(2,4-dichlorophenyl)-2-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]acetamide
CID 20777438
ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 90798505
5-chloro-N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-2-oxoethyl]-2-methoxybenzamide
CID 22418133
5-[[4-methoxy-3-[3-(methylamino)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58870347
5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 13103774
5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
CID 22418104
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid
CID 70526780
5-[[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230336
5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 113441321
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate (CID 13103778) is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate is COc1cc(CC2SC(=O)NC2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate?
The InChIKey is ILVXZWYCUUODSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5S/c1-6(16)20-11-8(14)3-7(4-9(11)19-2)5-10-12(17)15-13(18)21-10/h3-4,10H,5H2,1-2H3,(H,15,17,18).
What are the key properties of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate?
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate has a molecular weight of 329.76 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 13103778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).