(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one

C24H19N3OS — CID 135777305

IUPAC(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
SMILES[H]/N=C1C(=C2/Nc3ccccc3S2)/[C@@H](c2ccccc2)C(=O)N/1c1ccc(C)cc1
InChIInChI=1S/C24H19N3OS/c1-15-11-13-17(14-12-15)27-22(25)21(20(24(27)28)16-7-3-2-4-8-16)23-26-18-9-5-6-10-19(18)29-23/h2-14,20,25-26H,1H3/b23-21-,25-22-/t20-/m1/s1
InChIKeyXYZKVRQLSSQKHF-HCUNFHGBSA-N
MW397.50 g/mol
LogP5.53
Rot. Bonds2

About (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one

(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one (PubChem CID 135777305) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
PubChem CID135777305
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
SMILES[H]/N=C1C(=C2/Nc3ccccc3S2)/[C@@H](c2ccccc2)C(=O)N/1c1ccc(C)cc1
InChIInChI=1S/C24H19N3OS/c1-15-11-13-17(14-12-15)27-22(25)21(20(24(27)28)16-7-3-2-4-8-16)23-26-18-9-5-6-10-19(18)29-23/h2-14,20,25-26H,1H3/b23-21-,25-22-/t20-/m1/s1
InChIKeyXYZKVRQLSSQKHF-HCUNFHGBSA-N
XLogP5.53
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
CID 135543863
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
CID 135449829
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclopropyl-5-iminopyrrolidin-2-one
CID 135916109
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
CID 137273877
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
CID 135794865
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 135593131
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one
CID 135420247
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135508308
(4S)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylphenyl)-1-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 136868573
4-(3H-1,3-benzothiazol-2-ylidene)-1-(2-chloroethyl)-5-iminopyrrolidin-2-one
CID 136815314
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one?
The IUPAC name of (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one (CID 135777305) is (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one is [H]/N=C1C(=C2/Nc3ccccc3S2)/[C@@H](c2ccccc2)C(=O)N/1c1ccc(C)cc1.
What is the InChIKey of (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one?
The InChIKey is XYZKVRQLSSQKHF-HCUNFHGBSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-15-11-13-17(14-12-15)27-22(25)21(20(24(27)28)16-7-3-2-4-8-16)23-26-18-9-5-6-10-19(18)29-23/h2-14,20,25-26H,1H3/b23-21-,25-22-/t20-/m1/s1.
What are the key properties of (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one?
(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one is sourced from PubChem (CID 135777305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).