N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C18H18N2O2S2 — CID 78453972

IUPACN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(C)c21
InChIInChI=1S/C18H18N2O2S2/c1-13-5-3-7-15-17(13)20(10-11-22-2)18(24-15)19-16(21)9-8-14-6-4-12-23-14/h3-9,12H,10-11H2,1-2H3/b9-8?,19-18-
InChIKeyZYAIXRQYHOZZRI-ZJLKSJRJSA-N
MW358.49 g/mol
LogP3.86
Rot. Bonds5

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

N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 78453972) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID78453972
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC NameN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(C)c21
InChIInChI=1S/C18H18N2O2S2/c1-13-5-3-7-15-17(13)20(10-11-22-2)18(24-15)19-16(21)9-8-14-6-4-12-23-14/h3-9,12H,10-11H2,1-2H3/b9-8?,19-18-
InChIKeyZYAIXRQYHOZZRI-ZJLKSJRJSA-N
XLogP3.86
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.86
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

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
(E)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 16851050
(E)-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152752
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7141537
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 40888534

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 78453972) is N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(C)c21.
What is the InChIKey of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZYAIXRQYHOZZRI-ZJLKSJRJSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-5-3-7-15-17(13)20(10-11-22-2)18(24-15)19-16(21)9-8-14-6-4-12-23-14/h3-9,12H,10-11H2,1-2H3/b9-8?,19-18-.
What are the key properties of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 358.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 78453972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).