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

C21H20N2O3S — CID 16912518

IUPACN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc(OC)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H20N2O3S/c1-4-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)13-15-7-6-8-16(12-15)25-3/h1,6-10,12,14H,5,11,13H2,2-3H3/b22-21-
InChIKeyWCHNPRKLRFDDNU-DQRAZIAOSA-N
MW380.47 g/mol
LogP3.41
Rot. Bonds6

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

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide (PubChem CID 16912518) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
PubChem CID16912518
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc(OC)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H20N2O3S/c1-4-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)13-15-7-6-8-16(12-15)25-3/h1,6-10,12,14H,5,11,13H2,2-3H3/b22-21-
InChIKeyWCHNPRKLRFDDNU-DQRAZIAOSA-N
XLogP3.41
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258
2-(3-methoxyphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 16912542
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937525
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

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide (CID 16912518) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide is C#CCn1/c(=N/C(=O)Cc2cccc(OC)c2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide?
The InChIKey is WCHNPRKLRFDDNU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)13-15-7-6-8-16(12-15)25-3/h1,6-10,12,14H,5,11,13H2,2-3H3/b22-21-.
What are the key properties of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide?
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 16912518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).