(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C27H28N2O4S — CID 40874076

IUPAC(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-16(2)33-20-12-8-18(9-13-20)23(30)21-22(17-6-10-19(11-7-17)27(3,4)5)29(25(32)24(21)31)26-28-14-15-34-26/h6-16,22,30H,1-5H3/t22-/m0/s1
InChIKeyFNLKDPZNCUQNIC-QFIPXVFZSA-N
MW476.60 g/mol
LogP5.85
Rot. Bonds5

About (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 40874076) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID40874076
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-16(2)33-20-12-8-18(9-13-20)23(30)21-22(17-6-10-19(11-7-17)27(3,4)5)29(25(32)24(21)31)26-28-14-15-34-26/h6-16,22,30H,1-5H3/t22-/m0/s1
InChIKeyFNLKDPZNCUQNIC-QFIPXVFZSA-N
XLogP5.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.85
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

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3812857
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98302347
5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3367724
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720457
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201550
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1177228
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1337601
5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374958
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428749
4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2927283

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 40874076) is (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is FNLKDPZNCUQNIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16(2)33-20-12-8-18(9-13-20)23(30)21-22(17-6-10-19(11-7-17)27(3,4)5)29(25(32)24(21)31)26-28-14-15-34-26/h6-16,22,30H,1-5H3/t22-/m0/s1.
What are the key properties of (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 476.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40874076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).