2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride

C21H17ClN4S — CID 67905815

IUPAC2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride
SMILESCl.c1ccc(-c2csc(-n3cc(Cc4ncc[nH]4)c4ccccc43)n2)cc1
InChIInChI=1S/C21H16N4S.ClH/c1-2-6-15(7-3-1)18-14-26-21(24-18)25-13-16(12-20-22-10-11-23-20)17-8-4-5-9-19(17)25;/h1-11,13-14H,12H2,(H,22,23);1H
InChIKeyOIQWEVQNHHOQJR-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.49
Rot. Bonds4

About 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride

2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride (PubChem CID 67905815) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride
PubChem CID67905815
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride
SMILESCl.c1ccc(-c2csc(-n3cc(Cc4ncc[nH]4)c4ccccc43)n2)cc1
InChIInChI=1S/C21H16N4S.ClH/c1-2-6-15(7-3-1)18-14-26-21(24-18)25-13-16(12-20-22-10-11-23-20)17-8-4-5-9-19(17)25;/h1-11,13-14H,12H2,(H,22,23);1H
InChIKeyOIQWEVQNHHOQJR-UHFFFAOYSA-N
XLogP5.49
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride?
The IUPAC name of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride (CID 67905815) is 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride is Cl.c1ccc(-c2csc(-n3cc(Cc4ncc[nH]4)c4ccccc43)n2)cc1.
What is the InChIKey of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride?
The InChIKey is OIQWEVQNHHOQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S.ClH/c1-2-6-15(7-3-1)18-14-26-21(24-18)25-13-16(12-20-22-10-11-23-20)17-8-4-5-9-19(17)25;/h1-11,13-14H,12H2,(H,22,23);1H.
What are the key properties of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride?
2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride has a molecular weight of 392.92 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]-4-phenyl-1,3-thiazole;hydrochloride is sourced from PubChem (CID 67905815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).