(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C20H16ClN3O4S2 — CID 34821329

IUPAC(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H16ClN3O4S2/c1-3-29-20-23-22-19(30-20)24-15(11-5-7-12(21)8-6-11)14(17(26)18(24)27)16(25)13-9-4-10(2)28-13/h4-9,15,26H,3H2,1-2H3/t15-/m1/s1
InChIKeyIUERDPRKONKSOT-OAHLLOKOSA-N
MW461.95 g/mol
LogP4.99
Rot. Bonds6

About (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 34821329) has the molecular formula C20H16ClN3O4S2 and a molecular weight of 461.95 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID34821329
Molecular FormulaC20H16ClN3O4S2
Molecular Weight461.95 g/mol
Exact Mass461.03
IUPAC Name(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H16ClN3O4S2/c1-3-29-20-23-22-19(30-20)24-15(11-5-7-12(21)8-6-11)14(17(26)18(24)27)16(25)13-9-4-10(2)28-13/h4-9,15,26H,3H2,1-2H3/t15-/m1/s1
InChIKeyIUERDPRKONKSOT-OAHLLOKOSA-N
XLogP4.99
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.99
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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814916
2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 18814922
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 18814012
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 18814923
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814461
2-(2,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 18814029
2-(2,4-dichlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 18815825
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 18815373
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-2H-pyrrol-5-one
CID 4979175
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
CID 18814930
(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
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 18814033

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 34821329) is (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is IUERDPRKONKSOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16ClN3O4S2/c1-3-29-20-23-22-19(30-20)24-15(11-5-7-12(21)8-6-11)14(17(26)18(24)27)16(25)13-9-4-10(2)28-13/h4-9,15,26H,3H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
(2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 461.95 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 34821329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).