[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate

C11H7ClF3N3O4S2 — CID 168575258

IUPAC[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1CSC(=NN=Cc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)N1
InChIInChI=1S/C11H7ClF3N3O4S2/c12-7-3-6(4-16-18-10-17-9(19)5-23-10)1-2-8(7)22-24(20,21)11(13,14)15/h1-4H,5H2,(H,17,18,19)
InChIKeyOTGBKRRHWKPVLR-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.12
Rot. Bonds4

About [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate

[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 168575258) has the molecular formula C11H7ClF3N3O4S2 and a molecular weight of 401.78 g/mol. Its IUPAC name is [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate
PubChem CID168575258
Molecular FormulaC11H7ClF3N3O4S2
Molecular Weight401.78 g/mol
Exact Mass400.95
IUPAC Name[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1CSC(=NN=Cc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)N1
InChIInChI=1S/C11H7ClF3N3O4S2/c12-7-3-6(4-16-18-10-17-9(19)5-23-10)1-2-8(7)22-24(20,21)11(13,14)15/h1-4H,5H2,(H,17,18,19)
InChIKeyOTGBKRRHWKPVLR-UHFFFAOYSA-N
XLogP2.12
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate (CID 168575258) is [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate is O=C1CSC(=NN=Cc2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)N1.
What is the InChIKey of [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OTGBKRRHWKPVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O4S2/c12-7-3-6(4-16-18-10-17-9(19)5-23-10)1-2-8(7)22-24(20,21)11(13,14)15/h1-4H,5H2,(H,17,18,19).
What are the key properties of [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate?
[2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 401.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168575258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).