2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C16H17ClN2O2S2 — CID 67004559

IUPAC2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1ccc2nc(Cl)sc2c1)SC
InChIInChI=1S/C16H17ClN2O2S2/c1-5-8-16(2,3)19-13(20)14(22-4)21-10-6-7-11-12(9-10)23-15(17)18-11/h6-7,9,14H,1-4H3,(H,19,20)
InChIKeyGCXCDAYEBOEDFY-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.94
Rot. Bonds5

About 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 67004559) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID67004559
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Name2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1ccc2nc(Cl)sc2c1)SC
InChIInChI=1S/C16H17ClN2O2S2/c1-5-8-16(2,3)19-13(20)14(22-4)21-10-6-7-11-12(9-10)23-15(17)18-11/h6-7,9,14H,1-4H3,(H,19,20)
InChIKeyGCXCDAYEBOEDFY-UHFFFAOYSA-N
XLogP3.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 67004559) is 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is CC#CC(C)(C)NC(=O)C(Oc1ccc2nc(Cl)sc2c1)SC.
What is the InChIKey of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is GCXCDAYEBOEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c1-5-8-16(2,3)19-13(20)14(22-4)21-10-6-7-11-12(9-10)23-15(17)18-11/h6-7,9,14H,1-4H3,(H,19,20).
What are the key properties of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 368.91 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 67004559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).