[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate

C12H5F3N2O4S2 — CID 88882650

IUPAC[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(-c2cc(C=O)sn2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H5F3N2O4S2/c13-12(14,15)23(19,20)21-11-2-1-7(3-8(11)5-16)10-4-9(6-18)22-17-10/h1-4,6H
InChIKeyULTHNDRIKNOVON-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.72
Rot. Bonds4

About [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate

[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 88882650) has the molecular formula C12H5F3N2O4S2 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID88882650
Molecular FormulaC12H5F3N2O4S2
Molecular Weight362.31 g/mol
Exact Mass361.96
IUPAC Name[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(-c2cc(C=O)sn2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H5F3N2O4S2/c13-12(14,15)23(19,20)21-11-2-1-7(3-8(11)5-16)10-4-9(6-18)22-17-10/h1-4,6H
InChIKeyULTHNDRIKNOVON-UHFFFAOYSA-N
XLogP2.72
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate (CID 88882650) is [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate is N#Cc1cc(-c2cc(C=O)sn2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is ULTHNDRIKNOVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2O4S2/c13-12(14,15)23(19,20)21-11-2-1-7(3-8(11)5-16)10-4-9(6-18)22-17-10/h1-4,6H.
What are the key properties of [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
[2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 362.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(5-formyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88882650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).