2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid

C15H17BrN2O3S — CID 119204946

IUPAC2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C15H17BrN2O3S/c1-2-7-18(9-15(20)21)14(19)6-5-13-17-11-8-10(16)3-4-12(11)22-13/h3-4,8H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyCWDZCTMEBJXSNC-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.31
Rot. Bonds7

About 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid

2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid (PubChem CID 119204946) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid
PubChem CID119204946
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C15H17BrN2O3S/c1-2-7-18(9-15(20)21)14(19)6-5-13-17-11-8-10(16)3-4-12(11)22-13/h3-4,8H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyCWDZCTMEBJXSNC-UHFFFAOYSA-N
XLogP3.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192803
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
CID 120615697
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119236798
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119360477
3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
CID 52892082
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid
CID 61008318
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
2-[propyl(3-pyridin-2-ylpropanoyl)amino]acetic acid
CID 114289646

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid (CID 119204946) is 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCc1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid?
The InChIKey is CWDZCTMEBJXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-2-7-18(9-15(20)21)14(19)6-5-13-17-11-8-10(16)3-4-12(11)22-13/h3-4,8H,2,5-7,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid?
2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid has a molecular weight of 385.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl-propylamino]acetic acid is sourced from PubChem (CID 119204946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).