2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C14H12N2O4S2 — CID 43827194

IUPAC2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(C2=NCCS2)C1=O
InChIInChI=1S/C14H12N2O4S2/c17-11-7-10(12(18)16(11)14-15-5-6-21-14)22-9-4-2-1-3-8(9)13(19)20/h1-4,10H,5-7H2,(H,19,20)
InChIKeyHGAURNQUROBFKW-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.71
Rot. Bonds3

About 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 43827194) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID43827194
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(C2=NCCS2)C1=O
InChIInChI=1S/C14H12N2O4S2/c17-11-7-10(12(18)16(11)14-15-5-6-21-14)22-9-4-2-1-3-8(9)13(19)20/h1-4,10H,5-7H2,(H,19,20)
InChIKeyHGAURNQUROBFKW-UHFFFAOYSA-N
XLogP1.71
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 43827194) is 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CC(=O)N(C2=NCCS2)C1=O.
What is the InChIKey of 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is HGAURNQUROBFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c17-11-7-10(12(18)16(11)14-15-5-6-21-14)22-9-4-2-1-3-8(9)13(19)20/h1-4,10H,5-7H2,(H,19,20).
What are the key properties of 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 43827194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).