(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C23H19FN2O4S — CID 51353352

IUPAC(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sccn23)cc(OC)c1OC
InChIInChI=1S/C23H19FN2O4S/c1-28-19-12-15(13-20(29-2)22(19)30-3)18(27)9-8-17-21(14-4-6-16(24)7-5-14)25-23-26(17)10-11-31-23/h4-13H,1-3H3/b9-8+
InChIKeyPTOJCMAWQFZHOM-CMDGGOBGSA-N
MW438.48 g/mol
LogP5.12
Rot. Bonds7

About (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 51353352) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID51353352
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sccn23)cc(OC)c1OC
InChIInChI=1S/C23H19FN2O4S/c1-28-19-12-15(13-20(29-2)22(19)30-3)18(27)9-8-17-21(14-4-6-16(24)7-5-14)25-23-26(17)10-11-31-23/h4-13H,1-3H3/b9-8+
InChIKeyPTOJCMAWQFZHOM-CMDGGOBGSA-N
XLogP5.12
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Srt-1460
CID 24180124
(E)-3-[6-(4-methoxyphenyl)imidazo[2,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 51353293
(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 51353357
(E)-1-(3,4-dimethoxyphenyl)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51353472
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-3,5-dimethoxybenzamide
CID 7151228
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-3,4-dimethoxybenzamide
CID 7151241
(3,4-dimethoxyphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone
CID 16189077
Dimethyl 4-[6-(3,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 24822928
Dimethyl 4-[6-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 24823576
Dimethyl 2,6-dimethyl-4-[6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 24823723
(4-Phenyl-1-thiophen-2-ylimidazol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 71719226
N-[3-[[amino-[(3,4,5-trimethoxybenzoyl)amino]methylidene]amino]phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 136244207

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 51353352) is (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sccn23)cc(OC)c1OC.
What is the InChIKey of (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PTOJCMAWQFZHOM-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-28-19-12-15(13-20(29-2)22(19)30-3)18(27)9-8-17-21(14-4-6-16(24)7-5-14)25-23-26(17)10-11-31-23/h4-13H,1-3H3/b9-8+.
What are the key properties of (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 438.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51353352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).