(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H30N2O3S — CID 40859342

IUPAC(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C31H30N2O3S/c1-6-19-9-16-23-24(17-19)37-30(32-23)33-26(20-12-14-22(15-13-20)31(3,4)5)25(28(35)29(33)36)27(34)21-10-7-18(2)8-11-21/h7-17,26,34H,6H2,1-5H3/t26-/m0/s1
InChIKeyDBRNEIWDCVIHGJ-SANMLTNESA-N
MW510.66 g/mol
LogP7.09
Rot. Bonds4

About (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 40859342) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID40859342
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Name(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C31H30N2O3S/c1-6-19-9-16-23-24(17-19)37-30(32-23)33-26(20-12-14-22(15-13-20)31(3,4)5)25(28(35)29(33)36)27(34)21-10-7-18(2)8-11-21/h7-17,26,34H,6H2,1-5H3/t26-/m0/s1
InChIKeyDBRNEIWDCVIHGJ-SANMLTNESA-N
XLogP7.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98352669
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40859375
(4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98353130
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98345804
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98379604
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40916650
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40916139
(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98352805
(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98347249
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 40859342) is (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DBRNEIWDCVIHGJ-SANMLTNESA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-6-19-9-16-23-24(17-19)37-30(32-23)33-26(20-12-14-22(15-13-20)31(3,4)5)25(28(35)29(33)36)27(34)21-10-7-18(2)8-11-21/h7-17,26,34H,6H2,1-5H3/t26-/m0/s1.
What are the key properties of (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 510.66 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40859342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).