N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide

C17H15F3N2O3S — CID 89005981

IUPACN-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide
SMILESO=C(CC1c2ccccc2SN1c1ccc(OCC(F)(F)F)cc1)NO
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)10-25-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)26-22/h1-8,14,24H,9-10H2,(H,21,23)
InChIKeySNYYJLCZNGHDDH-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.09
Rot. Bonds5

About N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide

N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide (PubChem CID 89005981) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide
PubChem CID89005981
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC NameN-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide
SMILESO=C(CC1c2ccccc2SN1c1ccc(OCC(F)(F)F)cc1)NO
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)10-25-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)26-22/h1-8,14,24H,9-10H2,(H,21,23)
InChIKeySNYYJLCZNGHDDH-UHFFFAOYSA-N
XLogP4.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide?
The IUPAC name of N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide (CID 89005981) is N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide is O=C(CC1c2ccccc2SN1c1ccc(OCC(F)(F)F)cc1)NO.
What is the InChIKey of N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide?
The InChIKey is SNYYJLCZNGHDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)10-25-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)26-22/h1-8,14,24H,9-10H2,(H,21,23).
What are the key properties of N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide?
N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide has a molecular weight of 384.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 89005981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).