(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C21H22N2OS — CID 43984083

IUPAC(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H22N2OS/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/h5-13,15H,3-4,14H2,1-2H3/b13-11+,22-21-
InChIKeySHVYJRUNVXPOTR-UAWDQJTNSA-N
MW350.49 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 43984083) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID43984083
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H22N2OS/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/h5-13,15H,3-4,14H2,1-2H3/b13-11+,22-21-
InChIKeySHVYJRUNVXPOTR-UAWDQJTNSA-N
XLogP4.82
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984132
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 43984141
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 43984083) is (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is CCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(CC)ccc21.
What is the InChIKey of (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is SHVYJRUNVXPOTR-UAWDQJTNSA-N. The full InChI is InChI=1S/C21H22N2OS/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/h5-13,15H,3-4,14H2,1-2H3/b13-11+,22-21-.
What are the key properties of (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 350.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 43984083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).