(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one

C25H24N2OS2 — CID 44669516

IUPAC(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCCN1/C(=C/C=C2\CC/C(=C3/Sc4ccccc4N3CC)C2=O)Sc2ccccc21
InChIInChI=1S/C25H24N2OS2/c1-3-26-19-9-5-7-11-21(19)29-23(26)16-14-17-13-15-18(24(17)28)25-27(4-2)20-10-6-8-12-22(20)30-25/h5-12,14,16H,3-4,13,15H2,1-2H3/b17-14+,23-16-,25-18-
InChIKeyIKXDZJWYHLIPJC-LSDMZDAJSA-N
MW432.61 g/mol
LogP6.59
Rot. Bonds3

About (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one

(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 44669516) has the molecular formula C25H24N2OS2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
PubChem CID44669516
Molecular FormulaC25H24N2OS2
Molecular Weight432.61 g/mol
Exact Mass432.13
IUPAC Name(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCCN1/C(=C/C=C2\CC/C(=C3/Sc4ccccc4N3CC)C2=O)Sc2ccccc21
InChIInChI=1S/C25H24N2OS2/c1-3-26-19-9-5-7-11-21(19)29-23(26)16-14-17-13-15-18(24(17)28)25-27(4-2)20-10-6-8-12-22(20)30-25/h5-12,14,16H,3-4,13,15H2,1-2H3/b17-14+,23-16-,25-18-
InChIKeyIKXDZJWYHLIPJC-LSDMZDAJSA-N
XLogP6.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one?
The IUPAC name of (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one (CID 44669516) is (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one?
The canonical SMILES for (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one is CCN1/C(=C/C=C2\CC/C(=C3/Sc4ccccc4N3CC)C2=O)Sc2ccccc21.
What is the InChIKey of (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one?
The InChIKey is IKXDZJWYHLIPJC-LSDMZDAJSA-N. The full InChI is InChI=1S/C25H24N2OS2/c1-3-26-19-9-5-7-11-21(19)29-23(26)16-14-17-13-15-18(24(17)28)25-27(4-2)20-10-6-8-12-22(20)30-25/h5-12,14,16H,3-4,13,15H2,1-2H3/b17-14+,23-16-,25-18-.
What are the key properties of (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one?
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 432.61 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 44669516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).