(5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one

C24H18ClN3OS2 — CID 5290147

About (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one

(5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one (PubChem CID 5290147) has the molecular formula C24H18ClN3OS2 and a molecular weight of 464.02 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one
• PubChem CID: 5290147
• Molecular Formula: C24H18ClN3OS2
• Molecular Weight: 464.02 g/mol
• Exact Mass: 463.06
• IUPAC Name: (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one
• SMILES: CCN1/C(=C2/SC(N(c3ccccc3)c3ccccc3)=NC2=O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C24H18ClN3OS2/c1-2-27-19-15-16(25)13-14-20(19)30-23(27)21-22(29)26-24(31-21)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,2H2,1H3/b23-21-
• InChIKey: UBLXZMMNJCSOIG-LNVKXUELSA-N
• XLogP: 6.91
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.02
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one (CID 5290147) is (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one is CCN1/C(=C2/SC(N(c3ccccc3)c3ccccc3)=NC2=O)Sc2ccc(Cl)cc21.

What is the InChIKey of (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one?

The InChIKey is UBLXZMMNJCSOIG-LNVKXUELSA-N. The full InChI is InChI=1S/C24H18ClN3OS2/c1-2-27-19-15-16(25)13-14-20(19)30-23(27)21-22(29)26-24(31-21)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,2H2,1H3/b23-21-.

What are the key properties of (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one?

(5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one has a molecular weight of 464.02 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(N-phenylanilino)-1,3-thiazol-4-one is sourced from PubChem (CID 5290147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).