(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H27ClN2O4S — CID 126144433

About (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126144433) has the molecular formula C30H27ClN2O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126144433
• Molecular Formula: C30H27ClN2O4S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.14
• IUPAC Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H27ClN2O4S/c1-20(2)37-25-13-11-24(12-14-25)36-16-15-32-19-22(26-5-3-4-6-27(26)32)17-28-29(34)33(30(35)38-28)18-21-7-9-23(31)10-8-21/h3-14,17,19-20H,15-16,18H2,1-2H3/b28-17-
• InChIKey: ZDFZIWVCTBIQFG-QRQIAZFYSA-N
• XLogP: 7.40
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126144433) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1.

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

The InChIKey is ZDFZIWVCTBIQFG-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H27ClN2O4S/c1-20(2)37-25-13-11-24(12-14-25)36-16-15-32-19-22(26-5-3-4-6-27(26)32)17-28-29(34)33(30(35)38-28)18-21-7-9-23(31)10-8-21/h3-14,17,19-20H,15-16,18H2,1-2H3/b28-17-.

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

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 547.08 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126144433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).