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

C19H14FNO7S — CID 155541203

IUPAC3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3F)o2)C1=O
InChIInChI=1S/C19H14FNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-
InChIKeyNGRFFXKIYUCBCH-NVNXTCNLSA-N
MW419.39 g/mol
LogP3.38
Rot. Bonds6

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

3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid (PubChem CID 155541203) has the molecular formula C19H14FNO7S and a molecular weight of 419.39 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid
PubChem CID155541203
Molecular FormulaC19H14FNO7S
Molecular Weight419.39 g/mol
Exact Mass419.05
IUPAC Name3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3F)o2)C1=O
InChIInChI=1S/C19H14FNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-
InChIKeyNGRFFXKIYUCBCH-NVNXTCNLSA-N
XLogP3.38
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'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 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid (CID 155541203) is 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3F)o2)C1=O.
What is the InChIKey of 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid?
The InChIKey is NGRFFXKIYUCBCH-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H14FNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-.
What are the key properties of 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid?
3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid has a molecular weight of 419.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 155541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).