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

C21H20N2O2S — CID 3345851

IUPACN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H20N2O2S/c1-3-14-23-18-12-11-17(25-4-2)15-19(18)26-21(23)22-20(24)13-10-16-8-6-5-7-9-16/h1,5-9,11-12,15H,4,10,13-14H2,2H3/b22-21-
InChIKeyZOUSWRYUUPAPQE-DQRAZIAOSA-N
MW364.47 g/mol
LogP3.79
Rot. Bonds6

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

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (PubChem CID 3345851) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
PubChem CID3345851
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H20N2O2S/c1-3-14-23-18-12-11-17(25-4-2)15-19(18)26-21(23)22-20(24)13-10-16-8-6-5-7-9-16/h1,5-9,11-12,15H,4,10,13-14H2,2H3/b22-21-
InChIKeyZOUSWRYUUPAPQE-DQRAZIAOSA-N
XLogP3.79
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-phenylbutanamide
CID 43945258
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
3-cyclopentyl-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945237
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43945827
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylthiadiazole-5-carboxamide
CID 43945815
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880094

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (CID 3345851) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is C#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The InChIKey is ZOUSWRYUUPAPQE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-3-14-23-18-12-11-17(25-4-2)15-19(18)26-21(23)22-20(24)13-10-16-8-6-5-7-9-16/h1,5-9,11-12,15H,4,10,13-14H2,2H3/b22-21-.
What are the key properties of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide has a molecular weight of 364.47 g/mol, XLogP of 3.79, 6 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)-3-phenylpropanamide is sourced from PubChem (CID 3345851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).