2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole

C25H21N3S — CID 164675621

IUPAC2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole
SMILESc1ccc(C(c2ccc[nH]2)c2cnc(C(c3ccccc3)c3ccc[nH]3)s2)cc1
InChIInChI=1S/C25H21N3S/c1-3-9-18(10-4-1)23(20-13-7-15-26-20)22-17-28-25(29-22)24(21-14-8-16-27-21)19-11-5-2-6-12-19/h1-17,23-24,26-27H
InChIKeyWKBMGQLXRPAPTR-UHFFFAOYSA-N
MW395.53 g/mol
LogP6.16
Rot. Bonds6

About 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole

2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole (PubChem CID 164675621) has the molecular formula C25H21N3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole
PubChem CID164675621
Molecular FormulaC25H21N3S
Molecular Weight395.53 g/mol
Exact Mass395.15
IUPAC Name2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole
SMILESc1ccc(C(c2ccc[nH]2)c2cnc(C(c3ccccc3)c3ccc[nH]3)s2)cc1
InChIInChI=1S/C25H21N3S/c1-3-9-18(10-4-1)23(20-13-7-15-26-20)22-17-28-25(29-22)24(21-14-8-16-27-21)19-11-5-2-6-12-19/h1-17,23-24,26-27H
InChIKeyWKBMGQLXRPAPTR-UHFFFAOYSA-N
XLogP6.16
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole?
The IUPAC name of 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole (CID 164675621) is 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole is c1ccc(C(c2ccc[nH]2)c2cnc(C(c3ccccc3)c3ccc[nH]3)s2)cc1.
What is the InChIKey of 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole?
The InChIKey is WKBMGQLXRPAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3S/c1-3-9-18(10-4-1)23(20-13-7-15-26-20)22-17-28-25(29-22)24(21-14-8-16-27-21)19-11-5-2-6-12-19/h1-17,23-24,26-27H.
What are the key properties of 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole?
2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole has a molecular weight of 395.53 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[phenyl(1H-pyrrol-2-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 164675621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).