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

C13H15ClN2OS2 — CID 3940496

IUPACN-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H15ClN2OS2/c1-3-8(2)15-12(17)7-18-13-16-10-6-9(14)4-5-11(10)19-13/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyQMSLZDHNWGWFDM-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.96
Rot. Bonds5

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

N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 3940496) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID3940496
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC NameN-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H15ClN2OS2/c1-3-8(2)15-12(17)7-18-13-16-10-6-9(14)4-5-11(10)19-13/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyQMSLZDHNWGWFDM-UHFFFAOYSA-N
XLogP3.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 10500759
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 27893353
N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2359493
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604657
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 3940496) is N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is QMSLZDHNWGWFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-3-8(2)15-12(17)7-18-13-16-10-6-9(14)4-5-11(10)19-13/h4-6,8H,3,7H2,1-2H3,(H,15,17).
What are the key properties of N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 314.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3940496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).