(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C18H16F2N2O2S2 — CID 7141537

IUPAC(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H16F2N2O2S2/c1-2-24-8-7-22-17-14(20)10-12(19)11-15(17)26-18(22)21-16(23)6-5-13-4-3-9-25-13/h3-6,9-11H,2,7-8H2,1H3/b6-5+,21-18-
InChIKeyZHHWYZQLQQQKSL-YNOSFFGSSA-N
MW394.47 g/mol
LogP4.22
Rot. Bonds6

About (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 7141537) has the molecular formula C18H16F2N2O2S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID7141537
Molecular FormulaC18H16F2N2O2S2
Molecular Weight394.47 g/mol
Exact Mass394.06
IUPAC Name(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H16F2N2O2S2/c1-2-24-8-7-22-17-14(20)10-12(19)11-15(17)26-18(22)21-16(23)6-5-13-4-3-9-25-13/h3-6,9-11H,2,7-8H2,1H3/b6-5+,21-18-
InChIKeyZHHWYZQLQQQKSL-YNOSFFGSSA-N
XLogP4.22
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 4594721
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 3598019
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 5084718
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 7141537) is (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)cc(F)c21.
What is the InChIKey of (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZHHWYZQLQQQKSL-YNOSFFGSSA-N. The full InChI is InChI=1S/C18H16F2N2O2S2/c1-2-24-8-7-22-17-14(20)10-12(19)11-15(17)26-18(22)21-16(23)6-5-13-4-3-9-25-13/h3-6,9-11H,2,7-8H2,1H3/b6-5+,21-18-.
What are the key properties of (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 394.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7141537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).