4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole

C21H18N2O2S — CID 3063502

IUPAC4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3ccc[nH]3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)26-21(23-19)18-4-3-13-22-18/h3-13,22H,1-2H3
InChIKeyDYASQUCCIHXBLN-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.49
Rot. Bonds5

About 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole

4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole (PubChem CID 3063502) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole
PubChem CID3063502
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3ccc[nH]3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)26-21(23-19)18-4-3-13-22-18/h3-13,22H,1-2H3
InChIKeyDYASQUCCIHXBLN-UHFFFAOYSA-N
XLogP5.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole (CID 3063502) is 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole is COc1ccc(-c2nc(-c3ccc[nH]3)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The InChIKey is DYASQUCCIHXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)26-21(23-19)18-4-3-13-22-18/h3-13,22H,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole?
4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole has a molecular weight of 362.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-2-(1H-pyrrol-2-yl)-1,3-thiazole is sourced from PubChem (CID 3063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).