tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate

C13H14ClNO2S2 — CID 47095527

IUPACtert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H14ClNO2S2/c1-13(2,3)17-11(16)7-18-12-15-9-6-8(14)4-5-10(9)19-12/h4-6H,7H2,1-3H3
InChIKeyIAVFYFJUVRYNFJ-UHFFFAOYSA-N
MW315.85 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate

tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 47095527) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID47095527
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Nametert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H14ClNO2S2/c1-13(2,3)17-11(16)7-18-12-15-9-6-8(14)4-5-10(9)19-12/h4-6H,7H2,1-3H3
InChIKeyIAVFYFJUVRYNFJ-UHFFFAOYSA-N
XLogP4.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 27893353
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 3575637
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
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
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)sulfanylmethyl]isoindole-1,3-dione
CID 3995818
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
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 47095527) is tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is IAVFYFJUVRYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-13(2,3)17-11(16)7-18-12-15-9-6-8(14)4-5-10(9)19-12/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 315.85 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 47095527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).