3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid

C18H13NO4S2 — CID 87410026

IUPAC3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
SMILESC=CCN1C(=O)S/C(=C\c2cc(-c3cccc(C(=O)O)c3)cs2)C1=O
InChIInChI=1S/C18H13NO4S2/c1-2-6-19-16(20)15(25-18(19)23)9-14-8-13(10-24-14)11-4-3-5-12(7-11)17(21)22/h2-5,7-10H,1,6H2,(H,21,22)/b15-9-
InChIKeyUDZSOTMGGMMMRK-DHDCSXOGSA-N
MW371.44 g/mol
LogP4.34
Rot. Bonds5

About 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid

3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid (PubChem CID 87410026) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
PubChem CID87410026
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
SMILESC=CCN1C(=O)S/C(=C\c2cc(-c3cccc(C(=O)O)c3)cs2)C1=O
InChIInChI=1S/C18H13NO4S2/c1-2-6-19-16(20)15(25-18(19)23)9-14-8-13(10-24-14)11-4-3-5-12(7-11)17(21)22/h2-5,7-10H,1,6H2,(H,21,22)/b15-9-
InChIKeyUDZSOTMGGMMMRK-DHDCSXOGSA-N
XLogP4.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid (CID 87410026) is 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid is C=CCN1C(=O)S/C(=C\c2cc(-c3cccc(C(=O)O)c3)cs2)C1=O.
What is the InChIKey of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?
The InChIKey is UDZSOTMGGMMMRK-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-2-6-19-16(20)15(25-18(19)23)9-14-8-13(10-24-14)11-4-3-5-12(7-11)17(21)22/h2-5,7-10H,1,6H2,(H,21,22)/b15-9-.
What are the key properties of 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?
3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 87410026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).