(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C23H17BrN2O4S — CID 41017408

IUPAC(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1
InChIInChI=1S/C23H17BrN2O4S/c1-12-10-15-11-14(4-7-17(15)30-12)20(27)18-19(13-2-5-16(24)6-3-13)26(22(29)21(18)28)23-25-8-9-31-23/h2-9,11-12,19,27H,10H2,1H3/t12-,19+/m1/s1
InChIKeyWWYCQIHGVSPWJE-BLVKFPJESA-N
MW497.37 g/mol
LogP4.86
Rot. Bonds3

About (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 41017408) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID41017408
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Name(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1
InChIInChI=1S/C23H17BrN2O4S/c1-12-10-15-11-14(4-7-17(15)30-12)20(27)18-19(13-2-5-16(24)6-3-13)26(22(29)21(18)28)23-25-8-9-31-23/h2-9,11-12,19,27H,10H2,1H3/t12-,19+/m1/s1
InChIKeyWWYCQIHGVSPWJE-BLVKFPJESA-N
XLogP4.86
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98341604
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98363014
(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40984220
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98335019
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98342478
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98353563
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41073636
(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98166730
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 45128828
(5S)-5-(3-butoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41004246
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40984318
(4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 45128630

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 41017408) is (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is WWYCQIHGVSPWJE-BLVKFPJESA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-12-10-15-11-14(4-7-17(15)30-12)20(27)18-19(13-2-5-16(24)6-3-13)26(22(29)21(18)28)23-25-8-9-31-23/h2-9,11-12,19,27H,10H2,1H3/t12-,19+/m1/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 497.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41017408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).