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

C25H26N2O2S2 — CID 3063495

IUPAC2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCSCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H26N2O2S2/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/h5-15H,4,16-17H2,1-3H3
InChIKeyOVVWRQXUTDKXCU-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.72
Rot. Bonds9

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

2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (PubChem CID 3063495) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
PubChem CID3063495
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole
SMILESCCSCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H26N2O2S2/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/h5-15H,4,16-17H2,1-3H3
InChIKeyOVVWRQXUTDKXCU-UHFFFAOYSA-N
XLogP6.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole (CID 3063495) is 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is CCSCCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is OVVWRQXUTDKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/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/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole?
2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 450.63 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfanylethyl)pyrrol-2-yl]-4,5-bis(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 3063495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).