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

C18H10FN2O2S- — CID 6197804

IUPAC(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
SMILESO=C([O-])/C=C/c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1/b10-9+
InChIKeyPWDLYGKBHAVKLF-MDZDMXLPSA-M
MW337.36 g/mol
LogP3.12
Rot. Bonds3

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

(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate (PubChem CID 6197804) has the molecular formula C18H10FN2O2S- and a molecular weight of 337.36 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
PubChem CID6197804
Molecular FormulaC18H10FN2O2S-
Molecular Weight337.36 g/mol
Exact Mass337.05
IUPAC Name(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
SMILESO=C([O-])/C=C/c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1/b10-9+
InChIKeyPWDLYGKBHAVKLF-MDZDMXLPSA-M
XLogP3.12
TPSA57.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.12
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)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
CID 170877242
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
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
N-[(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
CID 67625173
(E)-3-[6-bromo-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023691
(E)-3-[6-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023742
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
6-(4-fluorophenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198505
(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51352581

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-enoate?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate (CID 6197804) is (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate is O=C([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-enoate?
The InChIKey is PWDLYGKBHAVKLF-MDZDMXLPSA-M. The full InChI is InChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1/b10-9+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate has a molecular weight of 337.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-enoate is sourced from PubChem (CID 6197804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).