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

C21H13ClF2N2OS — CID 155815565

IUPAC(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3c(F)cccc3F)c(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C21H13ClF2N2OS/c1-12-11-26-17(9-10-18(27)19-15(23)3-2-4-16(19)24)20(25-21(26)28-12)13-5-7-14(22)8-6-13/h2-11H,1H3/b10-9+
InChIKeyMPHLXMBXBMVUCB-MDZDMXLPSA-N
MW414.86 g/mol
LogP6.20
Rot. Bonds4

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

(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 155815565) has the molecular formula C21H13ClF2N2OS and a molecular weight of 414.86 g/mol. Its IUPAC name is (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID155815565
Molecular FormulaC21H13ClF2N2OS
Molecular Weight414.86 g/mol
Exact Mass414.04
IUPAC Name(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3c(F)cccc3F)c(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C21H13ClF2N2OS/c1-12-11-26-17(9-10-18(27)19-15(23)3-2-4-16(19)24)20(25-21(26)28-12)13-5-7-14(22)8-6-13/h2-11H,1H3/b10-9+
InChIKeyMPHLXMBXBMVUCB-MDZDMXLPSA-N
XLogP6.20
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 56.20
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)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one (CID 155815565) is (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one is Cc1cn2c(/C=C/C(=O)c3c(F)cccc3F)c(-c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is MPHLXMBXBMVUCB-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H13ClF2N2OS/c1-12-11-26-17(9-10-18(27)19-15(23)3-2-4-16(19)24)20(25-21(26)28-12)13-5-7-14(22)8-6-13/h2-11H,1H3/b10-9+.
What are the key properties of (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 414.86 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155815565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).