3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

C21H18Cl3N5O3S — CID 23724091

IUPAC3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl
InChIInChI=1S/C21H18Cl3N5O3S/c22-13-3-2-12(8-18(13)29(31)32)17-11-33-21(27-17)25-5-4-20-26-16-9-14(23)15(24)10-19(16)28(20)6-1-7-30/h2-3,8-11,30H,1,4-7H2,(H,25,27)
InChIKeyLVYXSKJGKIYYTN-UHFFFAOYSA-N
MW526.83 g/mol
LogP6.07
Rot. Bonds9

About 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724091) has the molecular formula C21H18Cl3N5O3S and a molecular weight of 526.83 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724091
Molecular FormulaC21H18Cl3N5O3S
Molecular Weight526.83 g/mol
Exact Mass525.02
IUPAC Name3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl
InChIInChI=1S/C21H18Cl3N5O3S/c22-13-3-2-12(8-18(13)29(31)32)17-11-33-21(27-17)25-5-4-20-26-16-9-14(23)15(24)10-19(16)28(20)6-1-7-30/h2-3,8-11,30H,1,4-7H2,(H,25,27)
InChIKeyLVYXSKJGKIYYTN-UHFFFAOYSA-N
XLogP6.07
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 56.07
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-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (CID 23724091) is 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl.
What is the InChIKey of 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is LVYXSKJGKIYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O3S/c22-13-3-2-12(8-18(13)29(31)32)17-11-33-21(27-17)25-5-4-20-26-16-9-14(23)15(24)10-19(16)28(20)6-1-7-30/h2-3,8-11,30H,1,4-7H2,(H,25,27).
What are the key properties of 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 526.83 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).