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

C18H12FN3O4S2 — CID 40906808

IUPAC(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1
InChIInChI=1S/C18H12FN3O4S2/c1-27-18-21-20-17(28-18)22-13(9-5-2-3-6-10(9)19)12(15(24)16(22)25)14(23)11-7-4-8-26-11/h2-8,13,24H,1H3/t13-/m1/s1
InChIKeyOKLXMOLPNYJPOK-CYBMUJFWSA-N
MW417.44 g/mol
LogP3.78
Rot. Bonds5

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

(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 40906808) has the molecular formula C18H12FN3O4S2 and a molecular weight of 417.44 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID40906808
Molecular FormulaC18H12FN3O4S2
Molecular Weight417.44 g/mol
Exact Mass417.03
IUPAC Name(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1
InChIInChI=1S/C18H12FN3O4S2/c1-27-18-21-20-17(28-18)22-13(9-5-2-3-6-10(9)19)12(15(24)16(22)25)14(23)11-7-4-8-26-11/h2-8,13,24H,1H3/t13-/m1/s1
InChIKeyOKLXMOLPNYJPOK-CYBMUJFWSA-N
XLogP3.78
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(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-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 4920718
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18815337
(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
1-(3-chlorophenyl)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108602937
2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108645920
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 3316709
(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
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 4128291
3-(furan-2-carbonyl)-4-hydroxy-2-(2-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 91973237
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 18814900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1.
What is the InChIKey of (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is OKLXMOLPNYJPOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H12FN3O4S2/c1-27-18-21-20-17(28-18)22-13(9-5-2-3-6-10(9)19)12(15(24)16(22)25)14(23)11-7-4-8-26-11/h2-8,13,24H,1H3/t13-/m1/s1.
What are the key properties of (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 417.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 40906808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).