(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one

C23H21N3O2S — CID 2108016

About (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one

(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one (PubChem CID 2108016) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one.

Molecular Properties

• Compound Name: (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
• PubChem CID: 2108016
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
• SMILES: CN1C(=O)/C(=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c2ccccc21
• InChI: InChI=1S/C23H21N3O2S/c1-25-19-10-6-5-9-17(19)18(22(25)27)15-20-21(16-7-3-2-4-8-16)24-23(29-20)26-11-13-28-14-12-26/h2-10,15H,11-14H2,1H3/b18-15-
• InChIKey: XKKPRYVGQQRJDB-SDXDJHTJSA-N
• XLogP: 4.16
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?

The IUPAC name of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one (CID 2108016) is (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one.

What is the SMILES notation for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?

The canonical SMILES for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one is CN1C(=O)/C(=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c2ccccc21.

What is the InChIKey of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?

The InChIKey is XKKPRYVGQQRJDB-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-25-19-10-6-5-9-17(19)18(22(25)27)15-20-21(16-7-3-2-4-8-16)24-23(29-20)26-11-13-28-14-12-26/h2-10,15H,11-14H2,1H3/b18-15-.

What are the key properties of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?

(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one is sourced from PubChem (CID 2108016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).