2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole

C28H23Cl2N3S — CID 126616625

IUPAC2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(c1ccc(Cl)cc1)n1c(C2CC2)nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21
InChIInChI=1S/C28H23Cl2N3S/c1-17(18-4-9-22(29)10-5-18)33-25-16-21(8-13-24(25)32-27(33)20-2-3-20)26(28-31-14-15-34-28)19-6-11-23(30)12-7-19/h4-17,20,26H,2-3H2,1H3
InChIKeyNZAZEHUXWSNZAN-UHFFFAOYSA-N
MW504.49 g/mol
LogP8.47
Rot. Bonds6

About 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole

2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 126616625) has the molecular formula C28H23Cl2N3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID126616625
Molecular FormulaC28H23Cl2N3S
Molecular Weight504.49 g/mol
Exact Mass503.10
IUPAC Name2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(c1ccc(Cl)cc1)n1c(C2CC2)nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21
InChIInChI=1S/C28H23Cl2N3S/c1-17(18-4-9-22(29)10-5-18)33-25-16-21(8-13-24(25)32-27(33)20-2-3-20)26(28-31-14-15-34-28)19-6-11-23(30)12-7-19/h4-17,20,26H,2-3H2,1H3
InChIKeyNZAZEHUXWSNZAN-UHFFFAOYSA-N
XLogP8.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole (CID 126616625) is 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole is CC(c1ccc(Cl)cc1)n1c(C2CC2)nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc21.
What is the InChIKey of 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is NZAZEHUXWSNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3S/c1-17(18-4-9-22(29)10-5-18)33-25-16-21(8-13-24(25)32-27(33)20-2-3-20)26(28-31-14-15-34-28)19-6-11-23(30)12-7-19/h4-17,20,26H,2-3H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole?
2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 504.49 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 126616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).