3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide

C10H10BrN3OS — CID 43553812

IUPAC3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
SMILESNC(=O)CCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C10H10BrN3OS/c11-6-1-2-8-7(5-6)14-10(16-8)13-4-3-9(12)15/h1-2,5H,3-4H2,(H2,12,15)(H,13,14)
InChIKeyPTQKENSINBHKKZ-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.35
Rot. Bonds4

About 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide

3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide (PubChem CID 43553812) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
PubChem CID43553812
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
SMILESNC(=O)CCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C10H10BrN3OS/c11-6-1-2-8-7(5-6)14-10(16-8)13-4-3-9(12)15/h1-2,5H,3-4H2,(H2,12,15)(H,13,14)
InChIKeyPTQKENSINBHKKZ-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide?
The IUPAC name of 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide (CID 43553812) is 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide.
What is the SMILES notation for 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide?
The canonical SMILES for 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide is NC(=O)CCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide?
The InChIKey is PTQKENSINBHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c11-6-1-2-8-7(5-6)14-10(16-8)13-4-3-9(12)15/h1-2,5H,3-4H2,(H2,12,15)(H,13,14).
What are the key properties of 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide?
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide has a molecular weight of 300.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide is sourced from PubChem (CID 43553812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).