[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol

C26H23N3O2S — CID 87836550

IUPAC[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol
SMILESCOc1ccc(-c2nc(C(S)c3cc4ccccc4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-30-19-11-7-16(8-12-19)23-24(17-9-13-20(31-2)14-10-17)29-26(28-23)25(32)22-15-18-5-3-4-6-21(18)27-22/h3-15,25,27,32H,1-2H3,(H,28,29)
InChIKeyIKLSTHXIEYKFJT-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.26
Rot. Bonds6

About [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol

[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol (PubChem CID 87836550) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol.

Molecular Properties

Compound Name[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol
PubChem CID87836550
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol
SMILESCOc1ccc(-c2nc(C(S)c3cc4ccccc4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-30-19-11-7-16(8-12-19)23-24(17-9-13-20(31-2)14-10-17)29-26(28-23)25(32)22-15-18-5-3-4-6-21(18)27-22/h3-15,25,27,32H,1-2H3,(H,28,29)
InChIKeyIKLSTHXIEYKFJT-UHFFFAOYSA-N
XLogP6.26
TPSA62.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(4-methoxyphenyl)-2-pentan-3-yl-1H-imidazole
CID 57426311
4-(4-methoxyphenyl)-2-[4-[4-(4-methoxyphenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 136591177
1-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-2,2,2-trifluoroethanol
CID 13127265
4,5-bis[4-(4-methoxyphenyl)phenyl]-2-phenyl-1H-imidazole
CID 86068927
4,5-bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazole
CID 1101727
2-(2,5-dimethoxyphenyl)-4-[4-[2-(2,5-dimethoxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]-5-phenyl-1H-imidazole
CID 135537331
3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 135420505
2-(1H-indol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 137308252
2-(3-chlorophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 1101728
2-chloro-4,5-bis(4-methoxyphenyl)-1H-imidazole;hydrochloride
CID 13394256
2-(4-bromophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 1101724
4-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]phenol
CID 1101726

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol?
The IUPAC name of [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol (CID 87836550) is [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol.
What is the SMILES notation for [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol?
The canonical SMILES for [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol is COc1ccc(-c2nc(C(S)c3cc4ccccc4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol?
The InChIKey is IKLSTHXIEYKFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-30-19-11-7-16(8-12-19)23-24(17-9-13-20(31-2)14-10-17)29-26(28-23)25(32)22-15-18-5-3-4-6-21(18)27-22/h3-15,25,27,32H,1-2H3,(H,28,29).
What are the key properties of [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol?
[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol has a molecular weight of 441.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-(1H-indol-2-yl)methanethiol is sourced from PubChem (CID 87836550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).