N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide

C16H14N2O3S — CID 129283388

IUPACN-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NO)c1ccc2sc(COCc3ccccc3)nc2c1
InChIInChI=1S/C16H14N2O3S/c19-16(18-20)12-6-7-14-13(8-12)17-15(22-14)10-21-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,18,19)
InChIKeyTWWLEKVJHSMORL-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.13
Rot. Bonds5

About N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide

N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide (PubChem CID 129283388) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide
PubChem CID129283388
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide
SMILESO=C(NO)c1ccc2sc(COCc3ccccc3)nc2c1
InChIInChI=1S/C16H14N2O3S/c19-16(18-20)12-6-7-14-13(8-12)17-15(22-14)10-21-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,18,19)
InChIKeyTWWLEKVJHSMORL-UHFFFAOYSA-N
XLogP3.13
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide (CID 129283388) is N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide is O=C(NO)c1ccc2sc(COCc3ccccc3)nc2c1.
What is the InChIKey of N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide?
The InChIKey is TWWLEKVJHSMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-16(18-20)12-6-7-14-13(8-12)17-15(22-14)10-21-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,18,19).
What are the key properties of N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide?
N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(phenylmethoxymethyl)-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 129283388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).