3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol

C21H21ClN4O2S — CID 23724089

IUPAC3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21
InChIInChI=1S/C21H21ClN4O2S/c22-15-8-6-14(7-9-15)18-13-29-21(25-18)24-17(12-28)20-23-16-4-1-2-5-19(16)26(20)10-3-11-27/h1-2,4-9,13,17,27-28H,3,10-12H2,(H,24,25)
InChIKeyASJFKWLHPYXKKU-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.34
Rot. Bonds8

About 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol

3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724089) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724089
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21
InChIInChI=1S/C21H21ClN4O2S/c22-15-8-6-14(7-9-15)18-13-29-21(25-18)24-17(12-28)20-23-16-4-1-2-5-19(16)26(20)10-3-11-27/h1-2,4-9,13,17,27-28H,3,10-12H2,(H,24,25)
InChIKeyASJFKWLHPYXKKU-UHFFFAOYSA-N
XLogP4.34
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol (CID 23724089) is 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol is OCCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21.
What is the InChIKey of 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is ASJFKWLHPYXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-15-8-6-14(7-9-15)18-13-29-21(25-18)24-17(12-28)20-23-16-4-1-2-5-19(16)26(20)10-3-11-27/h1-2,4-9,13,17,27-28H,3,10-12H2,(H,24,25).
What are the key properties of 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol?
3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 428.95 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxyethyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).