2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C16H10ClF3N2OS2 — CID 4177656

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N2OS2/c17-10-7-9(16(18,19)20)5-6-11(10)21-14(23)8-24-15-22-12-3-1-2-4-13(12)25-15/h1-7H,8H2,(H,21,23)
InChIKeyJVBAWNJEQGXLKA-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.70
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 4177656) has the molecular formula C16H10ClF3N2OS2 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID4177656
Molecular FormulaC16H10ClF3N2OS2
Molecular Weight402.85 g/mol
Exact Mass401.99
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N2OS2/c17-10-7-9(16(18,19)20)5-6-11(10)21-14(23)8-24-15-22-12-3-1-2-4-13(12)25-15/h1-7H,8H2,(H,21,23)
InChIKeyJVBAWNJEQGXLKA-UHFFFAOYSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 17386379
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
N-(2-ethylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1301484
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 4177656) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JVBAWNJEQGXLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2OS2/c17-10-7-9(16(18,19)20)5-6-11(10)21-14(23)8-24-15-22-12-3-1-2-4-13(12)25-15/h1-7H,8H2,(H,21,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 402.85 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4177656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).