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

C22H16F2N2OS — CID 155817077

IUPAC(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2nc3sc(C)cn3c2/C=C/C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C22H16F2N2OS/c1-13-6-8-15(9-7-13)21-18(26-12-14(2)28-22(26)25-21)10-11-19(27)20-16(23)4-3-5-17(20)24/h3-12H,1-2H3/b11-10+
InChIKeyDYJCUHMVYVJZPP-ZHACJKMWSA-N
MW394.45 g/mol
LogP5.85
Rot. Bonds4

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

(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (PubChem CID 155817077) has the molecular formula C22H16F2N2OS and a molecular weight of 394.45 g/mol. Its IUPAC name is (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
PubChem CID155817077
Molecular FormulaC22H16F2N2OS
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2nc3sc(C)cn3c2/C=C/C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C22H16F2N2OS/c1-13-6-8-15(9-7-13)21-18(26-12-14(2)28-22(26)25-21)10-11-19(27)20-16(23)4-3-5-17(20)24/h3-12H,1-2H3/b11-10+
InChIKeyDYJCUHMVYVJZPP-ZHACJKMWSA-N
XLogP5.85
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (CID 155817077) is (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is Cc1ccc(-c2nc3sc(C)cn3c2/C=C/C(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The InChIKey is DYJCUHMVYVJZPP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H16F2N2OS/c1-13-6-8-15(9-7-13)21-18(26-12-14(2)28-22(26)25-21)10-11-19(27)20-16(23)4-3-5-17(20)24/h3-12H,1-2H3/b11-10+.
What are the key properties of (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one has a molecular weight of 394.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 155817077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).