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

C22H14ClN3OS — CID 51352960

IUPAC(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nc2sccn12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H14ClN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H/b10-9+
InChIKeyFIUBLFAEMHJTLM-MDZDMXLPSA-N
MW403.89 g/mol
LogP6.09
Rot. Bonds4

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

(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 51352960) has the molecular formula C22H14ClN3OS and a molecular weight of 403.89 g/mol. Its IUPAC name is (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID51352960
Molecular FormulaC22H14ClN3OS
Molecular Weight403.89 g/mol
Exact Mass403.05
IUPAC Name(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nc2sccn12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H14ClN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H/b10-9+
InChIKeyFIUBLFAEMHJTLM-MDZDMXLPSA-N
XLogP6.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (CID 51352960) is (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Cl)cc2)nc2sccn12)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is FIUBLFAEMHJTLM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H14ClN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H/b10-9+.
What are the key properties of (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 403.89 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 51352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).