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

C10H7NO4S2 — CID 135357083

IUPAC2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccsc2)C1=O
InChIInChI=1S/C10H7NO4S2/c12-8(13)4-11-9(14)7(17-10(11)15)3-6-1-2-16-5-6/h1-3,5H,4H2,(H,12,13)/b7-3-
InChIKeyRVYUQWQEOCABTJ-CLTKARDFSA-N
MW269.30 g/mol
LogP1.87
Rot. Bonds3

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

2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 135357083) has the molecular formula C10H7NO4S2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
PubChem CID135357083
Molecular FormulaC10H7NO4S2
Molecular Weight269.30 g/mol
Exact Mass268.98
IUPAC Name2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccsc2)C1=O
InChIInChI=1S/C10H7NO4S2/c12-8(13)4-11-9(14)7(17-10(11)15)3-6-1-2-16-5-6/h1-3,5H,4H2,(H,12,13)/b7-3-
InChIKeyRVYUQWQEOCABTJ-CLTKARDFSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.87
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-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (CID 135357083) is 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccsc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RVYUQWQEOCABTJ-CLTKARDFSA-N. The full InChI is InChI=1S/C10H7NO4S2/c12-8(13)4-11-9(14)7(17-10(11)15)3-6-1-2-16-5-6/h1-3,5H,4H2,(H,12,13)/b7-3-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.87, 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-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 135357083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).