2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate

C13H14N2O6S4-2 — CID 7072133

IUPAC2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)S/C(=C\C=C2\SCCN2CCCS(=O)(=O)[O-])C1=S
InChIInChI=1S/C13H16N2O6S4/c16-11(17)8-15-12(22)9(24-13(15)18)2-3-10-14(5-6-23-10)4-1-7-25(19,20)21/h2-3H,1,4-8H2,(H,16,17)(H,19,20,21)/p-2/b9-2-,10-3+
InChIKeyMYMKMLSKLNEZRI-WVFLHGFDSA-L
MW422.53 g/mol
LogP-0.06
Rot. Bonds7

About 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate

2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 7072133) has the molecular formula C13H14N2O6S4-2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID7072133
Molecular FormulaC13H14N2O6S4-2
Molecular Weight422.53 g/mol
Exact Mass421.97
IUPAC Name2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)S/C(=C\C=C2\SCCN2CCCS(=O)(=O)[O-])C1=S
InChIInChI=1S/C13H16N2O6S4/c16-11(17)8-15-12(22)9(24-13(15)18)2-3-10-14(5-6-23-10)4-1-7-25(19,20)21/h2-3H,1,4-8H2,(H,16,17)(H,19,20,21)/p-2/b9-2-,10-3+
InChIKeyMYMKMLSKLNEZRI-WVFLHGFDSA-L
XLogP-0.06
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate (CID 7072133) is 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)S/C(=C\C=C2\SCCN2CCCS(=O)(=O)[O-])C1=S.
What is the InChIKey of 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is MYMKMLSKLNEZRI-WVFLHGFDSA-L. The full InChI is InChI=1S/C13H16N2O6S4/c16-11(17)8-15-12(22)9(24-13(15)18)2-3-10-14(5-6-23-10)4-1-7-25(19,20)21/h2-3H,1,4-8H2,(H,16,17)(H,19,20,21)/p-2/b9-2-,10-3+.
What are the key properties of 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate?
2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 422.53 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2-oxo-4-sulfanylidene-5-[(2E)-2-[3-(3-sulfonatopropyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 7072133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).