2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

C15H10N2O4S — CID 142450743

IUPAC2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3n2)C1=O
InChIInChI=1S/C15H10N2O4S/c18-13(19)8-17-14(20)12(22-15(17)21)7-10-6-5-9-3-1-2-4-11(9)16-10/h1-7H,8H2,(H,18,19)/b12-7-
InChIKeyMDRUETFMTGIEQZ-GHXNOFRVSA-N
MW314.32 g/mol
LogP2.36
Rot. Bonds3

About 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 142450743) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
PubChem CID142450743
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3n2)C1=O
InChIInChI=1S/C15H10N2O4S/c18-13(19)8-17-14(20)12(22-15(17)21)7-10-6-5-9-3-1-2-4-11(9)16-10/h1-7H,8H2,(H,18,19)/b12-7-
InChIKeyMDRUETFMTGIEQZ-GHXNOFRVSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (CID 142450743) is 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3n2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MDRUETFMTGIEQZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H10N2O4S/c18-13(19)8-17-14(20)12(22-15(17)21)7-10-6-5-9-3-1-2-4-11(9)16-10/h1-7H,8H2,(H,18,19)/b12-7-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 142450743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).