[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C15H10N2O5S3 — CID 16627412

IUPAC[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIInChI=1S/C15H10N2O5S3/c18-11(6-10-12(19)16-14(21)24-10)22-8-3-1-2-7(4-8)5-9-13(20)17-15(23)25-9/h1-5,10H,6H2,(H,16,19,21)(H,17,20,23)/b9-5-
InChIKeyLSQXFNOTHDHXDH-UITAMQMPSA-N
MW394.46 g/mol
LogP1.82
Rot. Bonds4

About [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 16627412) has the molecular formula C15H10N2O5S3 and a molecular weight of 394.46 g/mol. Its IUPAC name is [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID16627412
Molecular FormulaC15H10N2O5S3
Molecular Weight394.46 g/mol
Exact Mass393.98
IUPAC Name[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIInChI=1S/C15H10N2O5S3/c18-11(6-10-12(19)16-14(21)24-10)22-8-3-1-2-7(4-8)5-9-13(20)17-15(23)25-9/h1-5,10H,6H2,(H,16,19,21)(H,17,20,23)/b9-5-
InChIKeyLSQXFNOTHDHXDH-UITAMQMPSA-N
XLogP1.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[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
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
(5Z)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
CID 139661512
N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634060
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 16627412) is [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is O=C(CC1SC(=O)NC1=O)Oc1cccc(/C=C2\SC(=S)NC2=O)c1.
What is the InChIKey of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is LSQXFNOTHDHXDH-UITAMQMPSA-N. The full InChI is InChI=1S/C15H10N2O5S3/c18-11(6-10-12(19)16-14(21)24-10)22-8-3-1-2-7(4-8)5-9-13(20)17-15(23)25-9/h1-5,10H,6H2,(H,16,19,21)(H,17,20,23)/b9-5-.
What are the key properties of [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 394.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 16627412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).