3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol

C22H19ClF3N5O3S — CID 23724100

IUPAC3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl
InChIInChI=1S/C22H19ClF3N5O3S/c23-15-4-2-13(10-19(15)31(33)34)17-12-35-21(29-17)27-7-6-20-28-16-11-14(22(24,25)26)3-5-18(16)30(20)8-1-9-32/h2-5,10-12,32H,1,6-9H2,(H,27,29)
InChIKeyLJKQCFCAYJHNCF-UHFFFAOYSA-N
MW525.94 g/mol
LogP5.78
Rot. Bonds9

About 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol

3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol (PubChem CID 23724100) has the molecular formula C22H19ClF3N5O3S and a molecular weight of 525.94 g/mol. Its IUPAC name is 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
PubChem CID23724100
Molecular FormulaC22H19ClF3N5O3S
Molecular Weight525.94 g/mol
Exact Mass525.08
IUPAC Name3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl
InChIInChI=1S/C22H19ClF3N5O3S/c23-15-4-2-13(10-19(15)31(33)34)17-12-35-21(29-17)27-7-6-20-28-16-11-14(22(24,25)26)3-5-18(16)30(20)8-1-9-32/h2-5,10-12,32H,1,6-9H2,(H,27,29)
InChIKeyLJKQCFCAYJHNCF-UHFFFAOYSA-N
XLogP5.78
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol (CID 23724100) is 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol is O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl.
What is the InChIKey of 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The InChIKey is LJKQCFCAYJHNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S/c23-15-4-2-13(10-19(15)31(33)34)17-12-35-21(29-17)27-7-6-20-28-16-11-14(22(24,25)26)3-5-18(16)30(20)8-1-9-32/h2-5,10-12,32H,1,6-9H2,(H,27,29).
What are the key properties of 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol has a molecular weight of 525.94 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).