2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid

C13H8N2O4S2 — CID 1360475

IUPAC2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C13H8N2O4S2/c16-8(17)5-15-7-4-2-1-3-6(7)9(12(15)19)10-11(18)14-13(20)21-10/h1-4H,5H2,(H,16,17)(H,14,18,20)/b10-9-
InChIKeyLGKPLVYDSREBLT-KTKRTIGZSA-N
MW320.35 g/mol
LogP0.98
Rot. Bonds2

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

2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid (PubChem CID 1360475) has the molecular formula C13H8N2O4S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
PubChem CID1360475
Molecular FormulaC13H8N2O4S2
Molecular Weight320.35 g/mol
Exact Mass319.99
IUPAC Name2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21
InChIInChI=1S/C13H8N2O4S2/c16-8(17)5-15-7-4-2-1-3-6(7)9(12(15)19)10-11(18)14-13(20)21-10/h1-4H,5H2,(H,16,17)(H,14,18,20)/b10-9-
InChIKeyLGKPLVYDSREBLT-KTKRTIGZSA-N
XLogP0.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid (CID 1360475) is 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid is O=C(O)CN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The InChIKey is LGKPLVYDSREBLT-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H8N2O4S2/c16-8(17)5-15-7-4-2-1-3-6(7)9(12(15)19)10-11(18)14-13(20)21-10/h1-4H,5H2,(H,16,17)(H,14,18,20)/b10-9-.
What are the key properties of 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid has a molecular weight of 320.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid is sourced from PubChem (CID 1360475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).