2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide

C14H17N3O2S2 — CID 2620979

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O2S2/c1-14(2,3)17-12(19)16-11(18)8-20-13-15-9-6-4-5-7-10(9)21-13/h4-7H,8H2,1-3H3,(H2,16,17,18,19)
InChIKeyKVFIYUZPYYYOFG-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.01
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide (PubChem CID 2620979) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
PubChem CID2620979
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O2S2/c1-14(2,3)17-12(19)16-11(18)8-20-13-15-9-6-4-5-7-10(9)21-13/h4-7H,8H2,1-3H3,(H2,16,17,18,19)
InChIKeyKVFIYUZPYYYOFG-UHFFFAOYSA-N
XLogP3.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119574235
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenylmethoxyacetamide
CID 32577583
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide (CID 2620979) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide is CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is KVFIYUZPYYYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-14(2,3)17-12(19)16-11(18)8-20-13-15-9-6-4-5-7-10(9)21-13/h4-7H,8H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 323.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 2620979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).