N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide

C24H20N2O2S — CID 3448074

IUPACN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(OCC)ccc21
InChIInChI=1S/C24H20N2O2S/c1-3-14-26-21-13-12-19(28-4-2)16-22(21)29-24(26)25-23(27)15-18-10-7-9-17-8-5-6-11-20(17)18/h1,5-13,16H,4,14-15H2,2H3/b25-24-
InChIKeyNMGVWPGWKHEPPF-IZHYLOQSSA-N
MW400.50 g/mol
LogP4.56
Rot. Bonds5

About N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (PubChem CID 3448074) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
PubChem CID3448074
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(OCC)ccc21
InChIInChI=1S/C24H20N2O2S/c1-3-14-26-21-13-12-19(28-4-2)16-22(21)29-24(26)25-23(27)15-18-10-7-9-17-8-5-6-11-20(17)18/h1,5-13,16H,4,14-15H2,2H3/b25-24-
InChIKeyNMGVWPGWKHEPPF-IZHYLOQSSA-N
XLogP4.56
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (CID 3448074) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide is C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The InChIKey is NMGVWPGWKHEPPF-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-3-14-26-21-13-12-19(28-4-2)16-22(21)29-24(26)25-23(27)15-18-10-7-9-17-8-5-6-11-20(17)18/h1,5-13,16H,4,14-15H2,2H3/b25-24-.
What are the key properties of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide has a molecular weight of 400.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 3448074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).