2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C15H8BrN3O4S2 — CID 146023194

IUPAC2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1cc(Br)cs1)c1ccco1
InChIInChI=1S/C15H8BrN3O4S2/c16-7-4-9(24-5-7)11-10(12(20)8-2-1-3-23-8)13(21)14(22)19(11)15-18-17-6-25-15/h1-6,11,21H
InChIKeyIJCLWTWBJYQANP-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.74
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023194) has the molecular formula C15H8BrN3O4S2 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023194
Molecular FormulaC15H8BrN3O4S2
Molecular Weight438.28 g/mol
Exact Mass436.91
IUPAC Name2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nncs2)C1c1cc(Br)cs1)c1ccco1
InChIInChI=1S/C15H8BrN3O4S2/c16-7-4-9(24-5-7)11-10(12(20)8-2-1-3-23-8)13(21)14(22)19(11)15-18-17-6-25-15/h1-6,11,21H
InChIKeyIJCLWTWBJYQANP-UHFFFAOYSA-N
XLogP3.74
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023192
(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 1334576
1-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587817
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037413
1-(3-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108678293
3-(furan-2-carbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 91973237
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417
(2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 40969311
1-(3-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108673423
2-(4-tert-butylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 2910886
2-(3,4-difluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023313
(2S)-2-(4-ethylphenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 40929428

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023194) is 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nncs2)C1c1cc(Br)cs1)c1ccco1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is IJCLWTWBJYQANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3O4S2/c16-7-4-9(24-5-7)11-10(12(20)8-2-1-3-23-8)13(21)14(22)19(11)15-18-17-6-25-15/h1-6,11,21H.
What are the key properties of 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 438.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).