(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

C26H19ClN2O4S — CID 40941334

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H19ClN2O4S/c1-14-3-5-15(6-4-14)22-21(23(30)16-7-9-17(27)10-8-16)24(31)25(32)29(22)26-28-19-12-11-18(33-2)13-20(19)34-26/h3-13,22,30H,1-2H3/t22-/m0/s1
InChIKeyAMUVNIULBROZQC-QFIPXVFZSA-N
MW490.97 g/mol
LogP5.89
Rot. Bonds4

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 40941334) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID40941334
Molecular FormulaC26H19ClN2O4S
Molecular Weight490.97 g/mol
Exact Mass490.08
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H19ClN2O4S/c1-14-3-5-15(6-4-14)22-21(23(30)16-7-9-17(27)10-8-16)24(31)25(32)29(22)26-28-19-12-11-18(33-2)13-20(19)34-26/h3-13,22,30H,1-2H3/t22-/m0/s1
InChIKeyAMUVNIULBROZQC-QFIPXVFZSA-N
XLogP5.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.89
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)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316490
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3801060
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98315417
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40904766
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40904764
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40994201
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94481013
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40982812
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40916139
(5R)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40981788
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6119355
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5451197

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 40941334) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AMUVNIULBROZQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-14-3-5-15(6-4-14)22-21(23(30)16-7-9-17(27)10-8-16)24(31)25(32)29(22)26-28-19-12-11-18(33-2)13-20(19)34-26/h3-13,22,30H,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.97 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40941334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).