N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide

C19H11Cl2F6N3O4S2 — CID 2743943

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C19H11Cl2F6N3O4S2/c20-11-4-12(21)6-13(5-11)34-7-16-28-15(8-35-16)17(31)29-30-36(32,33)14-2-9(18(22,23)24)1-10(3-14)19(25,26)27/h1-6,8,30H,7H2,(H,29,31)
InChIKeyAOZVKTKGOXZDGW-UHFFFAOYSA-N
MW594.34 g/mol
LogP5.69
Rot. Bonds7

About N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide

N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 2743943) has the molecular formula C19H11Cl2F6N3O4S2 and a molecular weight of 594.34 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide
PubChem CID2743943
Molecular FormulaC19H11Cl2F6N3O4S2
Molecular Weight594.34 g/mol
Exact Mass592.95
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C19H11Cl2F6N3O4S2/c20-11-4-12(21)6-13(5-11)34-7-16-28-15(8-35-16)17(31)29-30-36(32,33)14-2-9(18(22,23)24)1-10(3-14)19(25,26)27/h1-6,8,30H,7H2,(H,29,31)
InChIKeyAOZVKTKGOXZDGW-UHFFFAOYSA-N
XLogP5.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.34
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide (CID 2743943) is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide is O=C(NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc(COc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is AOZVKTKGOXZDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F6N3O4S2/c20-11-4-12(21)6-13(5-11)34-7-16-28-15(8-35-16)17(31)29-30-36(32,33)14-2-9(18(22,23)24)1-10(3-14)19(25,26)27/h1-6,8,30H,7H2,(H,29,31).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide?
N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 594.34 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 2743943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).