(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C36H39ClN4O2S — CID 50860981

About (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50860981) has the molecular formula C36H39ClN4O2S and a molecular weight of 627.25 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50860981
• Molecular Formula: C36H39ClN4O2S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.25
• IUPAC Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C36H39ClN4O2S/c1-6-16-41-32-20-30(37)25(18-29(32)23(2)21-36(41,3)4)19-33-34(42)40(17-15-24-22-38-31-10-8-7-9-28(24)31)35(44-33)39-26-11-13-27(43-5)14-12-26/h7-14,18-20,22-23,38H,6,15-17,21H2,1-5H3/b33-19+,39-35-
• InChIKey: UQQXPOPOHFNPDR-AJABQHCKSA-N
• XLogP: 9.18
• TPSA: 60.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 50860981) is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is UQQXPOPOHFNPDR-AJABQHCKSA-N. The full InChI is InChI=1S/C36H39ClN4O2S/c1-6-16-41-32-20-30(37)25(18-29(32)23(2)21-36(41,3)4)19-33-34(42)40(17-15-24-22-38-31-10-8-7-9-28(24)31)35(44-33)39-26-11-13-27(43-5)14-12-26/h7-14,18-20,22-23,38H,6,15-17,21H2,1-5H3/b33-19+,39-35-.

What are the key properties of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 627.25 g/mol, XLogP of 9.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50860981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).