2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide

C11H11N3O2S2 — CID 70410957

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
SMILESNC(=O)CC(Sc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C11H11N3O2S2/c12-9(15)5-8(10(13)16)18-11-14-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H2,12,15)(H2,13,16)
InChIKeyQQBKPMYTTNCKCV-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.12
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide

2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide (PubChem CID 70410957) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
PubChem CID70410957
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
SMILESNC(=O)CC(Sc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C11H11N3O2S2/c12-9(15)5-8(10(13)16)18-11-14-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H2,12,15)(H2,13,16)
InChIKeyQQBKPMYTTNCKCV-UHFFFAOYSA-N
XLogP1.12
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide (CID 70410957) is 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide is NC(=O)CC(Sc1nc2ccccc2s1)C(N)=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide?
The InChIKey is QQBKPMYTTNCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c12-9(15)5-8(10(13)16)18-11-14-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H2,12,15)(H2,13,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide?
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide has a molecular weight of 281.36 g/mol, XLogP of 1.12, 5 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)butanediamide is sourced from PubChem (CID 70410957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).