4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol

C23H18ClF3N4O5S — CID 123386261

IUPAC4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C23H18ClF3N4O5S/c1-13(32)10-20(30-11-19(31(33)34)29-22(30)24)35-16-6-2-14(3-7-16)18-12-37-21(28-18)15-4-8-17(9-5-15)36-23(25,26)27/h2-9,11-13,20,32H,10H2,1H3
InChIKeyYRFAOAWYGLZSAN-UHFFFAOYSA-N
MW554.93 g/mol
LogP6.48
Rot. Bonds9

About 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol

4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol (PubChem CID 123386261) has the molecular formula C23H18ClF3N4O5S and a molecular weight of 554.93 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol
PubChem CID123386261
Molecular FormulaC23H18ClF3N4O5S
Molecular Weight554.93 g/mol
Exact Mass554.06
IUPAC Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C23H18ClF3N4O5S/c1-13(32)10-20(30-11-19(31(33)34)29-22(30)24)35-16-6-2-14(3-7-16)18-12-37-21(28-18)15-4-8-17(9-5-15)36-23(25,26)27/h2-9,11-13,20,32H,10H2,1H3
InChIKeyYRFAOAWYGLZSAN-UHFFFAOYSA-N
XLogP6.48
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol?
The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol (CID 123386261) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol is CC(O)CC(Oc1ccc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)n1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol?
The InChIKey is YRFAOAWYGLZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O5S/c1-13(32)10-20(30-11-19(31(33)34)29-22(30)24)35-16-6-2-14(3-7-16)18-12-37-21(28-18)15-4-8-17(9-5-15)36-23(25,26)27/h2-9,11-13,20,32H,10H2,1H3.
What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol?
4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol has a molecular weight of 554.93 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 123386261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).