(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C31H30N2O4S — CID 40916650

IUPAC(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-6-37-22-14-10-20(11-15-22)27(34)25-26(19-8-12-21(13-9-19)31(3,4)5)33(29(36)28(25)35)30-32-23-16-7-18(2)17-24(23)38-30/h7-17,26,34H,6H2,1-5H3/t26-/m1/s1
InChIKeyGMMNVDCJNHGXFT-AREMUKBSSA-N
MW526.66 g/mol
LogP6.93
Rot. Bonds5

About (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 40916650) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID40916650
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Name(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-6-37-22-14-10-20(11-15-22)27(34)25-26(19-8-12-21(13-9-19)31(3,4)5)33(29(36)28(25)35)30-32-23-16-7-18(2)17-24(23)38-30/h7-17,26,34H,6H2,1-5H3/t26-/m1/s1
InChIKeyGMMNVDCJNHGXFT-AREMUKBSSA-N
XLogP6.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.93
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

(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 41021854
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94484380
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 6051780
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 98316067
(4E)-5-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6119589
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484105
(5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 94481015
(4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 118729144
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98379604
(4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98320971
5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3713449
(5S)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40859342

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 40916650) is (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GMMNVDCJNHGXFT-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-6-37-22-14-10-20(11-15-22)27(34)25-26(19-8-12-21(13-9-19)31(3,4)5)33(29(36)28(25)35)30-32-23-16-7-18(2)17-24(23)38-30/h7-17,26,34H,6H2,1-5H3/t26-/m1/s1.
What are the key properties of (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40916650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).