(5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C32H30N4OS2 — CID 98071343

About (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 98071343) has the molecular formula C32H30N4OS2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 98071343
• Molecular Formula: C32H30N4OS2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.19
• IUPAC Name: (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/C=C2\N(C)c3ccc(-c4ccccc4)cc3C2(C)C)S/C1=N/c1ccc2nc(C)sc2c1
• InChI: InChI=1S/C32H30N4OS2/c1-6-36-30(37)27(39-31(36)34-23-13-14-25-28(19-23)38-20(2)33-25)16-17-29-32(3,4)24-18-22(12-15-26(24)35(29)5)21-10-8-7-9-11-21/h7-19H,6H2,1-5H3/b27-16-,29-17-,34-31+
• InChIKey: LZWMYKZONRYSIH-SBTKKTTESA-N
• XLogP: 8.05
• TPSA: 48.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 98071343) is (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/C=C2\N(C)c3ccc(-c4ccccc4)cc3C2(C)C)S/C1=N/c1ccc2nc(C)sc2c1.

What is the InChIKey of (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The InChIKey is LZWMYKZONRYSIH-SBTKKTTESA-N. The full InChI is InChI=1S/C32H30N4OS2/c1-6-36-30(37)27(39-31(36)34-23-13-14-25-28(19-23)38-20(2)33-25)16-17-29-32(3,4)24-18-22(12-15-26(24)35(29)5)21-10-8-7-9-11-21/h7-19H,6H2,1-5H3/b27-16-,29-17-,34-31+.

What are the key properties of (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 550.75 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 98071343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).