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

C16H11NO6S — CID 11581007

IUPACmethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1
InChIInChI=1S/C16H11NO6S/c1-22-15(20)8-2-4-10(11(18)6-8)12-5-3-9(23-12)7-13-14(19)17-16(21)24-13/h2-7,18H,1H3,(H,17,19,21)/b13-7-
InChIKeyHWGAIJRGZSBQBB-QPEQYQDCSA-N
MW345.33 g/mol
LogP2.76
Rot. Bonds3

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

methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate (PubChem CID 11581007) has the molecular formula C16H11NO6S and a molecular weight of 345.33 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate
PubChem CID11581007
Molecular FormulaC16H11NO6S
Molecular Weight345.33 g/mol
Exact Mass345.03
IUPAC Namemethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1
InChIInChI=1S/C16H11NO6S/c1-22-15(20)8-2-4-10(11(18)6-8)12-5-3-9(23-12)7-13-14(19)17-16(21)24-13/h2-7,18H,1H3,(H,17,19,21)/b13-7-
InChIKeyHWGAIJRGZSBQBB-QPEQYQDCSA-N
XLogP2.76
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate (CID 11581007) is methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate is COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1.
What is the InChIKey of methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate?
The InChIKey is HWGAIJRGZSBQBB-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11NO6S/c1-22-15(20)8-2-4-10(11(18)6-8)12-5-3-9(23-12)7-13-14(19)17-16(21)24-13/h2-7,18H,1H3,(H,17,19,21)/b13-7-.
What are the key properties of methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate?
methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate has a molecular weight of 345.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate is sourced from PubChem (CID 11581007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).