2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H10N2O6S5 — CID 6539637

IUPAC2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)SC1=S
InChIInChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-
InChIKeyYWMLTQGMYQMDLV-UIYSNZQUSA-N
MW486.60 g/mol
LogP2.32
Rot. Bonds6

About 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539637) has the molecular formula C16H10N2O6S5 and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539637
Molecular FormulaC16H10N2O6S5
Molecular Weight486.60 g/mol
Exact Mass485.91
IUPAC Name2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)SC1=S
InChIInChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-
InChIKeyYWMLTQGMYQMDLV-UIYSNZQUSA-N
XLogP2.32
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6539637) is 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YWMLTQGMYQMDLV-UIYSNZQUSA-N. The full InChI is InChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-.
What are the key properties of 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 486.60 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).