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

C17H12N2O6S2 — CID 6225958

IUPAC4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
InChIKeyRFXLMGXCSXLNRQ-QPEQYQDCSA-N
MW404.43 g/mol
LogP2.83
Rot. Bonds5

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

4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 6225958) has the molecular formula C17H12N2O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID6225958
Molecular FormulaC17H12N2O6S2
Molecular Weight404.43 g/mol
Exact Mass404.01
IUPAC Name4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
InChIKeyRFXLMGXCSXLNRQ-QPEQYQDCSA-N
XLogP2.83
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid (CID 6225958) is 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid is O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is RFXLMGXCSXLNRQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-.
What are the key properties of 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid?
4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 404.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 6225958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).