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

C18H16N2O3S — CID 89005899

IUPACN-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide
SMILESC#CCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-11-23-14-9-7-13(8-10-14)20-16(12-18(21)19-22)15-5-3-4-6-17(15)24-20/h1,3-10,16,22H,11-12H2,(H,19,21)
InChIKeyWMMYNDKTAPBAOS-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.16
Rot. Bonds5

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

N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide (PubChem CID 89005899) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide
PubChem CID89005899
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide
SMILESC#CCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-11-23-14-9-7-13(8-10-14)20-16(12-18(21)19-22)15-5-3-4-6-17(15)24-20/h1,3-10,16,22H,11-12H2,(H,19,21)
InChIKeyWMMYNDKTAPBAOS-UHFFFAOYSA-N
XLogP3.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The IUPAC name of N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide (CID 89005899) is N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide is C#CCOc1ccc(N2Sc3ccccc3C2CC(=O)NO)cc1.
What is the InChIKey of N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The InChIKey is WMMYNDKTAPBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-11-23-14-9-7-13(8-10-14)20-16(12-18(21)19-22)15-5-3-4-6-17(15)24-20/h1,3-10,16,22H,11-12H2,(H,19,21).
What are the key properties of N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide?
N-hydroxy-2-[2-(4-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide has a molecular weight of 340.40 g/mol, XLogP of 3.16, 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-prop-2-ynoxyphenyl)-3H-1,2-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 89005899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).