1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione

C17H13FN2O2S — CID 59121993

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cccn1Cc1ccc(F)cc1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-13-5-3-12(4-6-13)11-20-8-1-2-14(20)15(21)10-16(22)17-19-7-9-23-17/h1-9H,10-11H2
InChIKeyGAKMJEJOMPRMPW-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.59
Rot. Bonds6

About 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione

1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione (PubChem CID 59121993) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione
PubChem CID59121993
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cccn1Cc1ccc(F)cc1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-13-5-3-12(4-6-13)11-20-8-1-2-14(20)15(21)10-16(22)17-19-7-9-23-17/h1-9H,10-11H2
InChIKeyGAKMJEJOMPRMPW-UHFFFAOYSA-N
XLogP3.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione (CID 59121993) is 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione is O=C(CC(=O)c1cccn1Cc1ccc(F)cc1)c1nccs1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione?
The InChIKey is GAKMJEJOMPRMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-13-5-3-12(4-6-13)11-20-8-1-2-14(20)15(21)10-16(22)17-19-7-9-23-17/h1-9H,10-11H2.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione?
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione has a molecular weight of 328.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-thiazol-2-yl)propane-1,3-dione is sourced from PubChem (CID 59121993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).