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

C16H11NO5S — CID 6043867

IUPAC3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIInChI=1S/C16H11NO5S/c1-8-10(3-2-4-11(8)15(19)20)12-6-5-9(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)/b13-7-
InChIKeyQDSSPOBUWOXOBT-QPEQYQDCSA-N
MW329.33 g/mol
LogP3.28
Rot. Bonds3

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

3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 6043867) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID6043867
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIInChI=1S/C16H11NO5S/c1-8-10(3-2-4-11(8)15(19)20)12-6-5-9(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)/b13-7-
InChIKeyQDSSPOBUWOXOBT-QPEQYQDCSA-N
XLogP3.28
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid (CID 6043867) is 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1.
What is the InChIKey of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is QDSSPOBUWOXOBT-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-8-10(3-2-4-11(8)15(19)20)12-6-5-9(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)/b13-7-.
What are the key properties of 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 329.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 6043867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).