(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione

C18H15ClN4O2S — CID 1213341

IUPAC(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C[C@@H](NNc2nc3ccccc3s2)C1=O
InChIInChI=1S/C18H15ClN4O2S/c1-10-8-11(19)6-7-14(10)23-16(24)9-13(17(23)25)21-22-18-20-12-4-2-3-5-15(12)26-18/h2-8,13,21H,9H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyPLAYBMWYNWAIPR-CYBMUJFWSA-N
MW386.86 g/mol
LogP3.51
Rot. Bonds4

About (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 1213341) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID1213341
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C[C@@H](NNc2nc3ccccc3s2)C1=O
InChIInChI=1S/C18H15ClN4O2S/c1-10-8-11(19)6-7-14(10)23-16(24)9-13(17(23)25)21-22-18-20-12-4-2-3-5-15(12)26-18/h2-8,13,21H,9H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyPLAYBMWYNWAIPR-CYBMUJFWSA-N
XLogP3.51
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 1045448
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
(3S)-3-anilino-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235147
3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione
CID 43636502
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
3-(2,3-dichloroanilino)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43860870
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
N-(1,3-benzothiazol-2-yl)-2-[[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]acetamide
CID 25140448
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 1079268

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione (CID 1213341) is (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C[C@@H](NNc2nc3ccccc3s2)C1=O.
What is the InChIKey of (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is PLAYBMWYNWAIPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-10-8-11(19)6-7-14(10)23-16(24)9-13(17(23)25)21-22-18-20-12-4-2-3-5-15(12)26-18/h2-8,13,21H,9H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 386.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1213341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).