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

C24H22N2O5S — CID 70896459

IUPAC3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sccn3c2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3
InChIKeyXFQIHTLSGRJKNZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.99
Rot. Bonds8

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

3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 70896459) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID70896459
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sccn3c2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3
InChIKeyXFQIHTLSGRJKNZ-UHFFFAOYSA-N
XLogP4.99
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 70896459) is 3-[6-(4-methoxyphenyl)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 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(-c2nc3sccn3c2C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XFQIHTLSGRJKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3.
What are the key properties of 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 450.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).