N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

C21H20N2OS — CID 40997025

IUPACN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H20N2OS/c1-3-14-23-18-12-10-16(4-2)15-19(18)25-21(23)22-20(24)13-11-17-8-6-5-7-9-17/h1,5-10,12,15H,4,11,13-14H2,2H3/b22-21-
InChIKeyBVAQOGOFZRDBLD-DQRAZIAOSA-N
MW348.47 g/mol
LogP3.96
Rot. Bonds5

About N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (PubChem CID 40997025) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
PubChem CID40997025
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H20N2OS/c1-3-14-23-18-12-10-16(4-2)15-19(18)25-21(23)22-20(24)13-11-17-8-6-5-7-9-17/h1,5-10,12,15H,4,11,13-14H2,2H3/b22-21-
InChIKeyBVAQOGOFZRDBLD-DQRAZIAOSA-N
XLogP3.96
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 3345851
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43945932
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
(NZ)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937099
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984804
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517
4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997071

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (CID 40997025) is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.
What is the SMILES notation for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The canonical SMILES for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is C#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(CC)ccc21.
What is the InChIKey of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The InChIKey is BVAQOGOFZRDBLD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-3-14-23-18-12-10-16(4-2)15-19(18)25-21(23)22-20(24)13-11-17-8-6-5-7-9-17/h1,5-10,12,15H,4,11,13-14H2,2H3/b22-21-.
What are the key properties of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide has a molecular weight of 348.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is sourced from PubChem (CID 40997025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).