2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole

C28H23Cl2FN4S — CID 23724133

IUPAC2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C28H23Cl2FN4S/c1-17-4-6-18(7-5-17)15-35-26-14-22(30)21(29)13-23(26)32-27(35)25-3-2-12-34(25)28-33-24(16-36-28)19-8-10-20(31)11-9-19/h4-11,13-14,16,25H,2-3,12,15H2,1H3
InChIKeyLTRSWWMKMXYNQC-UHFFFAOYSA-N
MW537.49 g/mol
LogP8.30
Rot. Bonds5

About 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole

2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 23724133) has the molecular formula C28H23Cl2FN4S and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID23724133
Molecular FormulaC28H23Cl2FN4S
Molecular Weight537.49 g/mol
Exact Mass536.10
IUPAC Name2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C28H23Cl2FN4S/c1-17-4-6-18(7-5-17)15-35-26-14-22(30)21(29)13-23(26)32-27(35)25-3-2-12-34(25)28-33-24(16-36-28)19-8-10-20(31)11-9-19/h4-11,13-14,16,25H,2-3,12,15H2,1H3
InChIKeyLTRSWWMKMXYNQC-UHFFFAOYSA-N
XLogP8.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole (CID 23724133) is 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole is Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is LTRSWWMKMXYNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN4S/c1-17-4-6-18(7-5-17)15-35-26-14-22(30)21(29)13-23(26)32-27(35)25-3-2-12-34(25)28-33-24(16-36-28)19-8-10-20(31)11-9-19/h4-11,13-14,16,25H,2-3,12,15H2,1H3.
What are the key properties of 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 537.49 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 23724133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).