N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide

C12H10ClF3N2OS2 — CID 71848811

IUPACN-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCSc1nc2cc(Cl)ccc2s1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS2/c13-7-2-3-9-8(6-7)18-11(21-9)20-5-1-4-17-10(19)12(14,15)16/h2-3,6H,1,4-5H2,(H,17,19)
InChIKeyZSJSWIGDFUOFGV-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.11
Rot. Bonds5

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

N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 71848811) has the molecular formula C12H10ClF3N2OS2 and a molecular weight of 354.81 g/mol. Its IUPAC name is N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID71848811
Molecular FormulaC12H10ClF3N2OS2
Molecular Weight354.81 g/mol
Exact Mass353.99
IUPAC NameN-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCSc1nc2cc(Cl)ccc2s1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS2/c13-7-2-3-9-8(6-7)18-11(21-9)20-5-1-4-17-10(19)12(14,15)16/h2-3,6H,1,4-5H2,(H,17,19)
InChIKeyZSJSWIGDFUOFGV-UHFFFAOYSA-N
XLogP4.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (CID 71848811) is N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is O=C(NCCCSc1nc2cc(Cl)ccc2s1)C(F)(F)F.
What is the InChIKey of N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZSJSWIGDFUOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS2/c13-7-2-3-9-8(6-7)18-11(21-9)20-5-1-4-17-10(19)12(14,15)16/h2-3,6H,1,4-5H2,(H,17,19).
What are the key properties of N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 354.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71848811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).