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

C21H18ClNO7S — CID 138961610

IUPAC[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H18ClNO7S/c1-27-15-7-12(8-16(28-2)19(15)29-3)10-18(24)30-14-5-4-11(6-13(14)22)9-17-20(25)23-21(26)31-17/h4-9H,10H2,1-3H3,(H,23,25,26)
InChIKeyWUDAIPVOXFKTIF-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.84
Rot. Bonds7

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

[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 138961610) has the molecular formula C21H18ClNO7S and a molecular weight of 463.90 g/mol. Its IUPAC name is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID138961610
Molecular FormulaC21H18ClNO7S
Molecular Weight463.90 g/mol
Exact Mass463.05
IUPAC Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H18ClNO7S/c1-27-15-7-12(8-16(28-2)19(15)29-3)10-18(24)30-14-5-4-11(6-13(14)22)9-17-20(25)23-21(26)31-17/h4-9H,10H2,1-3H3,(H,23,25,26)
InChIKeyWUDAIPVOXFKTIF-UHFFFAOYSA-N
XLogP3.84
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid
CID 160740022
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
CID 138961509
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
CID 130222562
ethyl 2-[2-chloro-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 1232252
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
CID 159621205
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 138961610) is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2Cl)cc(OC)c1OC.
What is the InChIKey of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is WUDAIPVOXFKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO7S/c1-27-15-7-12(8-16(28-2)19(15)29-3)10-18(24)30-14-5-4-11(6-13(14)22)9-17-20(25)23-21(26)31-17/h4-9H,10H2,1-3H3,(H,23,25,26).
What are the key properties of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 463.90 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 138961610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).