5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide

C22H20FN3O3S — CID 86892732

IUPAC5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c1
InChIInChI=1S/C22H20FN3O3S/c1-12(27)24-15-9-10-19(28)16(11-15)21(29)25-17-3-2-4-18-20(17)30-22(26-18)13-5-7-14(23)8-6-13/h5-11,17,28H,2-4H2,1H3,(H,24,27)(H,25,29)
InChIKeyAWERNNFEXQUDMG-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.42
Rot. Bonds4

About 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide

5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide (PubChem CID 86892732) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide
PubChem CID86892732
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c1
InChIInChI=1S/C22H20FN3O3S/c1-12(27)24-15-9-10-19(28)16(11-15)21(29)25-17-3-2-4-18-20(17)30-22(26-18)13-5-7-14(23)8-6-13/h5-11,17,28H,2-4H2,1H3,(H,24,27)(H,25,29)
InChIKeyAWERNNFEXQUDMG-UHFFFAOYSA-N
XLogP4.42
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide?
The IUPAC name of 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide (CID 86892732) is 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide is CC(=O)Nc1ccc(O)c(C(=O)NC2CCCc3nc(-c4ccc(F)cc4)sc32)c1.
What is the InChIKey of 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide?
The InChIKey is AWERNNFEXQUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-12(27)24-15-9-10-19(28)16(11-15)21(29)25-17-3-2-4-18-20(17)30-22(26-18)13-5-7-14(23)8-6-13/h5-11,17,28H,2-4H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide?
5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide has a molecular weight of 425.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide is sourced from PubChem (CID 86892732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).