(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H10N2O2S3 — CID 17404949

IUPAC(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)cc1
InChIInChI=1S/C14H10N2O2S3/c1-18-10-4-2-8(3-5-10)13-15-9(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-
InChIKeyUUJYNHUSJXGYJL-WDZFZDKYSA-N
MW334.45 g/mol
LogP3.31
Rot. Bonds3

About (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17404949) has the molecular formula C14H10N2O2S3 and a molecular weight of 334.45 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17404949
Molecular FormulaC14H10N2O2S3
Molecular Weight334.45 g/mol
Exact Mass333.99
IUPAC Name(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)cc1
InChIInChI=1S/C14H10N2O2S3/c1-18-10-4-2-8(3-5-10)13-15-9(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-
InChIKeyUUJYNHUSJXGYJL-WDZFZDKYSA-N
XLogP3.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17404949) is (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)cc1.
What is the InChIKey of (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UUJYNHUSJXGYJL-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H10N2O2S3/c1-18-10-4-2-8(3-5-10)13-15-9(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-.
What are the key properties of (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17404949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).