N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide

C16H12N2O4S — CID 87985619

IUPACN-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-9(19)17-11-4-2-3-10(7-11)13-6-5-12(22-13)8-14-15(20)18-16(21)23-14/h2-8H,1H3,(H,17,19)(H,18,20,21)/b14-8+
InChIKeySXBULYXKIUPKIU-RIYZIHGNSA-N
MW328.35 g/mol
LogP3.23
Rot. Bonds3

About N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide

N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide (PubChem CID 87985619) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide
PubChem CID87985619
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-9(19)17-11-4-2-3-10(7-11)13-6-5-12(22-13)8-14-15(20)18-16(21)23-14/h2-8H,1H3,(H,17,19)(H,18,20,21)/b14-8+
InChIKeySXBULYXKIUPKIU-RIYZIHGNSA-N
XLogP3.23
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide (CID 87985619) is N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc(/C=C3/SC(=O)NC3=O)o2)c1.
What is the InChIKey of N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide?
The InChIKey is SXBULYXKIUPKIU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-9(19)17-11-4-2-3-10(7-11)13-6-5-12(22-13)8-14-15(20)18-16(21)23-14/h2-8H,1H3,(H,17,19)(H,18,20,21)/b14-8+.
What are the key properties of N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide?
N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide has a molecular weight of 328.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]acetamide is sourced from PubChem (CID 87985619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).