2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C20H16ClNO7S — CID 126018534

IUPAC2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIInChI=1S/C20H16ClNO7S/c1-3-28-19(26)10(2)22-17(23)16(30-20(22)27)9-12-5-7-15(29-12)11-4-6-14(21)13(8-11)18(24)25/h4-10H,3H2,1-2H3,(H,24,25)/b16-9-/t10-/m0/s1
InChIKeyICOFFEPAAVHVGU-XBTXGSBDSA-N
MW449.87 g/mol
LogP4.29
Rot. Bonds6

About 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126018534) has the molecular formula C20H16ClNO7S and a molecular weight of 449.87 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126018534
Molecular FormulaC20H16ClNO7S
Molecular Weight449.87 g/mol
Exact Mass449.03
IUPAC Name2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIInChI=1S/C20H16ClNO7S/c1-3-28-19(26)10(2)22-17(23)16(30-20(22)27)9-12-5-7-15(29-12)11-4-6-14(21)13(8-11)18(24)25/h4-10H,3H2,1-2H3,(H,24,25)/b16-9-/t10-/m0/s1
InChIKeyICOFFEPAAVHVGU-XBTXGSBDSA-N
XLogP4.29
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.29
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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Related Compounds

ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497
ethyl 4-[5-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 11836990
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
2-chloro-5-[5-[(Z)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 126205575
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126220345
2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2272684
4-[5-[(Z)-[3-[2-[(2R)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126220095
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023597
methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6516537
2-chloro-4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2287632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126018534) is 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O.
What is the InChIKey of 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is ICOFFEPAAVHVGU-XBTXGSBDSA-N. The full InChI is InChI=1S/C20H16ClNO7S/c1-3-28-19(26)10(2)22-17(23)16(30-20(22)27)9-12-5-7-15(29-12)11-4-6-14(21)13(8-11)18(24)25/h4-10H,3H2,1-2H3,(H,24,25)/b16-9-/t10-/m0/s1.
What are the key properties of 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 449.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).