4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide

C25H21N5O2S — CID 164522483

IUPAC4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1ccc(-c2cc(-c3ccc4nc(N)sc4c3)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-15-2-6-17(7-3-15)22-13-21(19-10-11-20-23(12-19)33-25(26)27-20)28-30(22)14-16-4-8-18(9-5-16)24(31)29-32/h2-13,32H,14H2,1H3,(H2,26,27)(H,29,31)
InChIKeyZAQLOLYWSJJWAI-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.88
Rot. Bonds5

About 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide

4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 164522483) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
PubChem CID164522483
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1ccc(-c2cc(-c3ccc4nc(N)sc4c3)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-15-2-6-17(7-3-15)22-13-21(19-10-11-20-23(12-19)33-25(26)27-20)28-30(22)14-16-4-8-18(9-5-16)24(31)29-32/h2-13,32H,14H2,1H3,(H2,26,27)(H,29,31)
InChIKeyZAQLOLYWSJJWAI-UHFFFAOYSA-N
XLogP4.88
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide (CID 164522483) is 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide is Cc1ccc(-c2cc(-c3ccc4nc(N)sc4c3)nn2Cc2ccc(C(=O)NO)cc2)cc1.
What is the InChIKey of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is ZAQLOLYWSJJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-15-2-6-17(7-3-15)22-13-21(19-10-11-20-23(12-19)33-25(26)27-20)28-30(22)14-16-4-8-18(9-5-16)24(31)29-32/h2-13,32H,14H2,1H3,(H2,26,27)(H,29,31).
What are the key properties of 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide?
4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 455.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-amino-1,3-benzothiazol-6-yl)-5-(4-methylphenyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 164522483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).