(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide

C18H12FN3OS — CID 170877242

IUPAC(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H12FN3OS/c19-12-7-5-11(6-8-12)17-14(9-10-16(20)23)22-13-3-1-2-4-15(13)24-18(22)21-17/h1-10H,(H2,20,23)/b10-9+
InChIKeyZJMWKEBSULJFCO-MDZDMXLPSA-N
MW337.38 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide

(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide (PubChem CID 170877242) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
PubChem CID170877242
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H12FN3OS/c19-12-7-5-11(6-8-12)17-14(9-10-16(20)23)22-13-3-1-2-4-15(13)24-18(22)21-17/h1-10H,(H2,20,23)/b10-9+
InChIKeyZJMWKEBSULJFCO-MDZDMXLPSA-N
XLogP3.85
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 6197804
1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione
CID 177498150
1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016718
4-(1-bromoimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12831516
N-[(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
CID 67625173
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
(E)-3-[2-(4-fluorophenyl)phenyl]prop-2-enamide
CID 170876792
2-hydroxy-3-phenylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135418971
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(furan-2-yl)prop-2-en-1-one
CID 70896457
3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 70896569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide (CID 170877242) is (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide is NC(=O)/C=C/c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide?
The InChIKey is ZJMWKEBSULJFCO-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-12-7-5-11(6-8-12)17-14(9-10-16(20)23)22-13-3-1-2-4-15(13)24-18(22)21-17/h1-10H,(H2,20,23)/b10-9+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide?
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide has a molecular weight of 337.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide is sourced from PubChem (CID 170877242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).