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

C14H13NO4S3 — CID 44884534

IUPAC(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2O)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO4S3/c16-11-4-2-1-3-9(11)7-12-13(17)15(14(20)21-12)10-5-6-22(18,19)8-10/h1-4,7,10,16H,5-6,8H2/b12-7-
InChIKeyQRWKMSJJWPZRGB-GHXNOFRVSA-N
MW355.46 g/mol
LogP1.78
Rot. Bonds2

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44884534) has the molecular formula C14H13NO4S3 and a molecular weight of 355.46 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44884534
Molecular FormulaC14H13NO4S3
Molecular Weight355.46 g/mol
Exact Mass355.00
IUPAC Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2O)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO4S3/c16-11-4-2-1-3-9(11)7-12-13(17)15(14(20)21-12)10-5-6-22(18,19)8-10/h1-4,7,10,16H,5-6,8H2/b12-7-
InChIKeyQRWKMSJJWPZRGB-GHXNOFRVSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.78
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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Related Compounds

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379471
3-(1,1-dioxothiolan-3-yl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843618
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859
acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75095033
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888473
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350543
3-(1,1-dioxothiolan-3-yl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936071
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324080
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44884534) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2O)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QRWKMSJJWPZRGB-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H13NO4S3/c16-11-4-2-1-3-9(11)7-12-13(17)15(14(20)21-12)10-5-6-22(18,19)8-10/h1-4,7,10,16H,5-6,8H2/b12-7-.
What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44884534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).