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

C18H12BrN3O4S — CID 1334576

IUPAC(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrN3O4S/c1-9-20-21-18(27-9)22-14(10-4-6-11(19)7-5-10)13(16(24)17(22)25)15(23)12-3-2-8-26-12/h2-8,14,24H,1H3/t14-/m0/s1
InChIKeyWBXGRUZNBGCYCI-AWEZNQCLSA-N
MW446.28 g/mol
LogP3.98
Rot. Bonds4

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

(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 1334576) has the molecular formula C18H12BrN3O4S and a molecular weight of 446.28 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID1334576
Molecular FormulaC18H12BrN3O4S
Molecular Weight446.28 g/mol
Exact Mass444.97
IUPAC Name(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrN3O4S/c1-9-20-21-18(27-9)22-14(10-4-6-11(19)7-5-10)13(16(24)17(22)25)15(23)12-3-2-8-26-12/h2-8,14,24H,1H3/t14-/m0/s1
InChIKeyWBXGRUZNBGCYCI-AWEZNQCLSA-N
XLogP3.98
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 4920718
(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
(2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 40969311
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 661728
(2R)-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 41166191
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037413
2-(5-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023192
2-(4-bromothiophen-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023194
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 21008455
(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 40906808
1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)s1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is WBXGRUZNBGCYCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12BrN3O4S/c1-9-20-21-18(27-9)22-14(10-4-6-11(19)7-5-10)13(16(24)17(22)25)15(23)12-3-2-8-26-12/h2-8,14,24H,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
(2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 446.28 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 1334576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).