2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole

C25H24N2O3S — CID 3063494

IUPAC2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESC=COCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H24N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h4-15H,1,16-17H2,2-3H3
InChIKeyLJAKYRLOPHYPAF-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.12
Rot. Bonds9

About 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole

2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (PubChem CID 3063494) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
PubChem CID3063494
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESC=COCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H24N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h4-15H,1,16-17H2,2-3H3
InChIKeyLJAKYRLOPHYPAF-UHFFFAOYSA-N
XLogP6.12
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (CID 3063494) is 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is C=COCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is LJAKYRLOPHYPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-4-30-17-16-27-15-5-6-22(27)25-26-23(18-7-11-20(28-2)12-8-18)24(31-25)19-9-13-21(29-3)14-10-19/h4-15H,1,16-17H2,2-3H3.
What are the key properties of 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 432.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethenoxyethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 3063494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).