3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one

C23H24N2O3S2 — CID 54107539

IUPAC3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=S2CN(CC)c3cc(OC)ccc32)SC1=CC(=O)c1ccccc1
InChIInChI=1S/C23H24N2O3S2/c1-4-24-15-30(20-12-11-17(28-3)13-18(20)24)23-22(27)25(5-2)21(29-23)14-19(26)16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3
InChIKeyNEUVSDQFHPQVFY-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.57
Rot. Bonds5

About 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one

3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one (PubChem CID 54107539) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
PubChem CID54107539
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=S2CN(CC)c3cc(OC)ccc32)SC1=CC(=O)c1ccccc1
InChIInChI=1S/C23H24N2O3S2/c1-4-24-15-30(20-12-11-17(28-3)13-18(20)24)23-22(27)25(5-2)21(29-23)14-19(26)16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3
InChIKeyNEUVSDQFHPQVFY-UHFFFAOYSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one (CID 54107539) is 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=S2CN(CC)c3cc(OC)ccc32)SC1=CC(=O)c1ccccc1.
What is the InChIKey of 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one?
The InChIKey is NEUVSDQFHPQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-4-24-15-30(20-12-11-17(28-3)13-18(20)24)23-22(27)25(5-2)21(29-23)14-19(26)16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3.
What are the key properties of 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one?
3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one has a molecular weight of 440.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).