(5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C27H27N3O3S — CID 126375170

About (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126375170) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126375170
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21
• InChI: InChI=1S/C27H27N3O3S/c1-3-18(2)29-16-21(22-10-6-7-11-23(22)29)14-24-26(32)30(27(33)34-24)17-25(31)28-13-12-19-8-4-5-9-20(19)15-28/h4-11,14,16,18H,3,12-13,15,17H2,1-2H3/b24-14-/t18-/m1/s1
• InChIKey: SKBKFEHXOZCRJP-YNJLWJOVSA-N
• XLogP: 5.23
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.23
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)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126375170) is (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)n1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SKBKFEHXOZCRJP-YNJLWJOVSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-18(2)29-16-21(22-10-6-7-11-23(22)29)14-24-26(32)30(27(33)34-24)17-25(31)28-13-12-19-8-4-5-9-20(19)15-28/h4-11,14,16,18H,3,12-13,15,17H2,1-2H3/b24-14-/t18-/m1/s1.

What are the key properties of (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.60 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126375170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).