3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C16H13N3O4S — CID 146023109

IUPAC3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1ccccc1O)C1CC1
InChIInChI=1S/C16H13N3O4S/c20-10-4-2-1-3-9(10)12-11(13(21)8-5-6-8)14(22)15(23)19(12)16-18-17-7-24-16/h1-4,7-8,12,20,22H,5-6H2
InChIKeyXRYMLBSRRKSJSA-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.12
Rot. Bonds4

About 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023109) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023109
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1ccccc1O)C1CC1
InChIInChI=1S/C16H13N3O4S/c20-10-4-2-1-3-9(10)12-11(13(21)8-5-6-8)14(22)15(23)19(12)16-18-17-7-24-16/h1-4,7-8,12,20,22H,5-6H2
InChIKeyXRYMLBSRRKSJSA-UHFFFAOYSA-N
XLogP2.12
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023109) is 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nncs2)C1c1ccccc1O)C1CC1.
What is the InChIKey of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is XRYMLBSRRKSJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-10-4-2-1-3-9(10)12-11(13(21)8-5-6-8)14(22)15(23)19(12)16-18-17-7-24-16/h1-4,7-8,12,20,22H,5-6H2.
What are the key properties of 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 343.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).