(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H21N3OS2 — CID 3093996

About (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3093996) has the molecular formula C25H21N3OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3093996
• Molecular Formula: C25H21N3OS2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.11
• IUPAC Name: (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2ccccc2c1
• InChI: InChI=1S/C25H21N3OS2/c1-3-15-28-23(29)22(24-27(4-2)20-11-7-8-12-21(20)30-24)31-25(28)26-19-14-13-17-9-5-6-10-18(17)16-19/h3,5-14,16H,1,4,15H2,2H3/b24-22-,26-25-
• InChIKey: BOAKFOHGWYGPSQ-SLJQUXCSSA-N
• XLogP: 6.39
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3093996) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2ccccc2c1.

What is the InChIKey of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is BOAKFOHGWYGPSQ-SLJQUXCSSA-N. The full InChI is InChI=1S/C25H21N3OS2/c1-3-15-28-23(29)22(24-27(4-2)20-11-7-8-12-21(20)30-24)31-25(28)26-19-14-13-17-9-5-6-10-18(17)16-19/h3,5-14,16H,1,4,15H2,2H3/b24-22-,26-25-.

What are the key properties of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 443.60 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).