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

C26H28N2O3S — CID 3063496

IUPAC2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCOCCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C26H28N2O3S/c1-4-31-18-6-17-28-16-5-7-23(28)26-27-24(19-8-12-21(29-2)13-9-19)25(32-26)20-10-14-22(30-3)15-11-20/h5,7-16H,4,6,17-18H2,1-3H3
InChIKeyXWOWQTILFSIIAL-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.39
Rot. Bonds10

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

2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (PubChem CID 3063496) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
PubChem CID3063496
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCOCCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C26H28N2O3S/c1-4-31-18-6-17-28-16-5-7-23(28)26-27-24(19-8-12-21(29-2)13-9-19)25(32-26)20-10-14-22(30-3)15-11-20/h5,7-16H,4,6,17-18H2,1-3H3
InChIKeyXWOWQTILFSIIAL-UHFFFAOYSA-N
XLogP6.39
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(3-ethoxypropyl)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-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (CID 3063496) is 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is CCOCCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is XWOWQTILFSIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-4-31-18-6-17-28-16-5-7-23(28)26-27-24(19-8-12-21(29-2)13-9-19)25(32-26)20-10-14-22(30-3)15-11-20/h5,7-16H,4,6,17-18H2,1-3H3.
What are the key properties of 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 448.59 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxypropyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 3063496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).