2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C19H13BrN2O4S — CID 3776625

IUPAC2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Br)c2)no1
InChIInChI=1S/C19H13BrN2O4S/c1-10-8-14(21-26-10)22-16(11-4-2-5-12(20)9-11)15(18(24)19(22)25)17(23)13-6-3-7-27-13/h2-9,16,24H,1H3
InChIKeyNCDOHHNUURSUIC-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.59
Rot. Bonds4

About 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3776625) has the molecular formula C19H13BrN2O4S and a molecular weight of 445.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3776625
Molecular FormulaC19H13BrN2O4S
Molecular Weight445.29 g/mol
Exact Mass443.98
IUPAC Name2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Br)c2)no1
InChIInChI=1S/C19H13BrN2O4S/c1-10-8-14(21-26-10)22-16(11-4-2-5-12(20)9-11)15(18(24)19(22)25)17(23)13-6-3-7-27-13/h2-9,16,24H,1H3
InChIKeyNCDOHHNUURSUIC-UHFFFAOYSA-N
XLogP4.59
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3776625) is 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Br)c2)no1.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is NCDOHHNUURSUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O4S/c1-10-8-14(21-26-10)22-16(11-4-2-5-12(20)9-11)15(18(24)19(22)25)17(23)13-6-3-7-27-13/h2-9,16,24H,1H3.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 445.29 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3776625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).