2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C16H17ClN2OS2 — CID 27893353

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H17ClN2OS2/c1-4-16(5-2,6-3)19-14(20)10-21-15-18-12-9-11(17)7-8-13(12)22-15/h1,7-9H,5-6,10H2,2-3H3,(H,19,20)
InChIKeyXUJHBWHAZUFCHS-UHFFFAOYSA-N
MW352.91 g/mol
LogP4.35
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 27893353) has the molecular formula C16H17ClN2OS2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID27893353
Molecular FormulaC16H17ClN2OS2
Molecular Weight352.91 g/mol
Exact Mass352.05
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H17ClN2OS2/c1-4-16(5-2,6-3)19-14(20)10-21-15-18-12-9-11(17)7-8-13(12)22-15/h1,7-9H,5-6,10H2,2-3H3,(H,19,20)
InChIKeyXUJHBWHAZUFCHS-UHFFFAOYSA-N
XLogP4.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 27893353) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is XUJHBWHAZUFCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS2/c1-4-16(5-2,6-3)19-14(20)10-21-15-18-12-9-11(17)7-8-13(12)22-15/h1,7-9H,5-6,10H2,2-3H3,(H,19,20).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 352.91 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 27893353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).