(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26ClN3O3S — CID 126145004

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126145004) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126145004
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21
• InChI: InChI=1S/C27H26ClN3O3S/c1-18-8-6-7-13-30(18)25(32)17-29-15-20(21-10-3-5-12-23(21)29)14-24-26(33)31(27(34)35-24)16-19-9-2-4-11-22(19)28/h2-5,9-12,14-15,18H,6-8,13,16-17H2,1H3/b24-14-/t18-/m0/s1
• InChIKey: HAQOLXWIXPBQKN-SMNNTEATSA-N
• XLogP: 5.93
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126145004) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is HAQOLXWIXPBQKN-SMNNTEATSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-18-8-6-7-13-30(18)25(32)17-29-15-20(21-10-3-5-12-23(21)29)14-24-26(33)31(27(34)35-24)16-19-9-2-4-11-22(19)28/h2-5,9-12,14-15,18H,6-8,13,16-17H2,1H3/b24-14-/t18-/m0/s1.

What are the key properties of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.04 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).