3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide

C11H11ClN2O2S2 — CID 15005945

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide
SMILESCN(O)C(=O)CCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3
InChIKeyVHIXZILPCANJJA-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.28
Rot. Bonds4

About 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide

3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide (PubChem CID 15005945) has the molecular formula C11H11ClN2O2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide
PubChem CID15005945
Molecular FormulaC11H11ClN2O2S2
Molecular Weight302.81 g/mol
Exact Mass302.00
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide
SMILESCN(O)C(=O)CCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3
InChIKeyVHIXZILPCANJJA-UHFFFAOYSA-N
XLogP3.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Related Compounds

5-Chloro-2-(methylthio)benzothiazole
CID 645746
3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 7131995
3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 2189339
3-(Benzothiazol-2-ylsulfanyl)-N-hydroxy-N-methyl-propionamide
CID 15005943
2-(Benzothiazol-2-ylsulfanyl)-N-hydroxy-N-methyl-acetamide
CID 15005946
3-(Benzothiazol-2-ylsulfanyl)-N-hydroxy-N-methyl-acrylamide
CID 15005948
2-(5-Chloro-benzothiazol-2-ylsulfanyl)-ethylamine-N-hydroxy-N-methyl carboxamide
CID 15005968
2-(7-Chloro-benzothiazol-2-ylsulfanyl)-ethylamine-N-methyl-N-hydroxy carboxamide
CID 15005975
2-(5-Chloro-benzothiazol-2-ylsulfanyl)-ethylamine-N-isopropyl-N-hydroxy carboxamide
CID 15005977
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide
CID 71451339
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide
CID 71460357
2-[4-(Azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole
CID 155523942

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide (CID 15005945) is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide is CN(O)C(=O)CCSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide?
The InChIKey is VHIXZILPCANJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S2/c1-14(16)10(15)4-5-17-11-13-8-6-7(12)2-3-9(8)18-11/h2-3,6,16H,4-5H2,1H3.
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide has a molecular weight of 302.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-hydroxy-N-methylpropanamide is sourced from PubChem (CID 15005945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).