N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C17H16N2O2S2 — CID 4157826

IUPACN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCOc1cccc2s/c(=N\C(=O)C=Cc3cccs3)n(C)c12
InChIInChI=1S/C17H16N2O2S2/c1-3-21-13-7-4-8-14-16(13)19(2)17(23-14)18-15(20)10-9-12-6-5-11-22-12/h4-11H,3H2,1-2H3/b10-9?,18-17-
InChIKeyZESKOMSHAONQOV-GPAUUMAZSA-N
MW344.46 g/mol
LogP3.84
Rot. Bonds4

About N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 4157826) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID4157826
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC NameN-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCOc1cccc2s/c(=N\C(=O)C=Cc3cccs3)n(C)c12
InChIInChI=1S/C17H16N2O2S2/c1-3-21-13-7-4-8-14-16(13)19(2)17(23-14)18-15(20)10-9-12-6-5-11-22-12/h4-11H,3H2,1-2H3/b10-9?,18-17-
InChIKeyZESKOMSHAONQOV-GPAUUMAZSA-N
XLogP3.84
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
(E)-N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40607275
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
(E)-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152752
ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
CID 7120762
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
(E)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 41202555
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 5185543
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40694900

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 4157826) is N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCOc1cccc2s/c(=N\C(=O)C=Cc3cccs3)n(C)c12.
What is the InChIKey of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZESKOMSHAONQOV-GPAUUMAZSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-3-21-13-7-4-8-14-16(13)19(2)17(23-14)18-15(20)10-9-12-6-5-11-22-12/h4-11H,3H2,1-2H3/b10-9?,18-17-.
What are the key properties of N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 344.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4157826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).