4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride

C22H20Cl2N4S — CID 24860729

IUPAC4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2cc(Cl)ccc12.Cl
InChIInChI=1S/C22H19ClN4S.ClH/c1-13(2)9-14-11-27(20-10-15(23)7-8-16(14)20)22-26-19(12-28-22)21-24-17-5-3-4-6-18(17)25-21;/h3-8,10-13H,9H2,1-2H3,(H,24,25);1H
InChIKeyKRTKLYXBKZJIKJ-UHFFFAOYSA-N
MW443.40 g/mol
LogP6.90
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride

4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride (PubChem CID 24860729) has the molecular formula C22H20Cl2N4S and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride
PubChem CID24860729
Molecular FormulaC22H20Cl2N4S
Molecular Weight443.40 g/mol
Exact Mass442.08
IUPAC Name4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2cc(Cl)ccc12.Cl
InChIInChI=1S/C22H19ClN4S.ClH/c1-13(2)9-14-11-27(20-10-15(23)7-8-16(14)20)22-26-19(12-28-22)21-24-17-5-3-4-6-18(17)25-21;/h3-8,10-13H,9H2,1-2H3,(H,24,25);1H
InChIKeyKRTKLYXBKZJIKJ-UHFFFAOYSA-N
XLogP6.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride (CID 24860729) is 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride is CC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2cc(Cl)ccc12.Cl.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride?
The InChIKey is KRTKLYXBKZJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S.ClH/c1-13(2)9-14-11-27(20-10-15(23)7-8-16(14)20)22-26-19(12-28-22)21-24-17-5-3-4-6-18(17)25-21;/h3-8,10-13H,9H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride?
4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride has a molecular weight of 443.40 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-2-[6-chloro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 24860729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).