4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C18H13NO7S — CID 2176818

IUPAC4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8-
InChIKeyXHMQLKBVYZMWMH-ZSOIEALJSA-N
MW387.37 g/mol
LogP2.85
Rot. Bonds5

About 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2176818) has the molecular formula C18H13NO7S and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID2176818
Molecular FormulaC18H13NO7S
Molecular Weight387.37 g/mol
Exact Mass387.04
IUPAC Name4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8-
InChIKeyXHMQLKBVYZMWMH-ZSOIEALJSA-N
XLogP2.85
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 2176818) is 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O.
What is the InChIKey of 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XHMQLKBVYZMWMH-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8-.
What are the key properties of 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 387.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2176818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).