(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H21ClN4O4S — CID 108725100

About (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108725100) has the molecular formula C27H21ClN4O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108725100
• Molecular Formula: C27H21ClN4O4S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.10
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)N(C)CCO5)C3c3cccnc3)nc2cc1Cl
• InChI: InChI=1S/C27H21ClN4O4S/c1-14-10-21-18(12-17(14)28)30-27(37-21)32-23(16-4-3-7-29-13-16)22(25(34)26(32)35)24(33)15-5-6-20-19(11-15)31(2)8-9-36-20/h3-7,10-13,23,33H,8-9H2,1-2H3/b24-22+
• InChIKey: LEBXKAUQIGKMFL-ZNTNEXAZSA-N
• XLogP: 5.11
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108725100) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)N(C)CCO5)C3c3cccnc3)nc2cc1Cl.

What is the InChIKey of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is LEBXKAUQIGKMFL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21ClN4O4S/c1-14-10-21-18(12-17(14)28)30-27(37-21)32-23(16-4-3-7-29-13-16)22(25(34)26(32)35)24(33)15-5-6-20-19(11-15)31(2)8-9-36-20/h3-7,10-13,23,33H,8-9H2,1-2H3/b24-22+.

What are the key properties of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 533.01 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).