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

C14H13NO4S3 — CID 6877859

IUPAC(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(O)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO4S3/c16-11-3-1-2-9(6-11)7-12-13(17)15(14(20)21-12)10-4-5-22(18,19)8-10/h1-3,6-7,10,16H,4-5,8H2/b12-7+/t10-/m0/s1
InChIKeyKMRCRYXJZNYOJH-QVIVLVACSA-N
MW355.46 g/mol
LogP1.78
Rot. Bonds2

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

(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6877859) has the molecular formula C14H13NO4S3 and a molecular weight of 355.46 g/mol. Its IUPAC name is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6877859
Molecular FormulaC14H13NO4S3
Molecular Weight355.46 g/mol
Exact Mass355.00
IUPAC Name(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(O)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO4S3/c16-11-3-1-2-9(6-11)7-12-13(17)15(14(20)21-12)10-4-5-22(18,19)8-10/h1-3,6-7,10,16H,4-5,8H2/b12-7+/t10-/m0/s1
InChIKeyKMRCRYXJZNYOJH-QVIVLVACSA-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

3-(1,1-dioxothiolan-3-yl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936071
(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-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350543
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
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)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
(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-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45047445

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6877859) is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(O)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMRCRYXJZNYOJH-QVIVLVACSA-N. The full InChI is InChI=1S/C14H13NO4S3/c16-11-3-1-2-9(6-11)7-12-13(17)15(14(20)21-12)10-4-5-22(18,19)8-10/h1-3,6-7,10,16H,4-5,8H2/b12-7+/t10-/m0/s1.
What are the key properties of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-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 (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6877859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).