(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

C22H23BrN2O5S — CID 87958425

IUPAC(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
SMILESCCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1
InChIInChI=1S/C22H23BrN2O5S/c1-2-29-20(26)4-3-11-30-16-8-5-14(6-9-16)12-18(21(27)28)25-22-24-17-10-7-15(23)13-19(17)31-22/h5-10,13,18H,2-4,11-12H2,1H3,(H,24,25)(H,27,28)/t18-/m0/s1
InChIKeyDQGUUILGJLBAGU-SFHVURJKSA-N
MW507.41 g/mol
LogP4.89
Rot. Bonds11

About (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid

(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (PubChem CID 87958425) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
PubChem CID87958425
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC Name(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
SMILESCCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1
InChIInChI=1S/C22H23BrN2O5S/c1-2-29-20(26)4-3-11-30-16-8-5-14(6-9-16)12-18(21(27)28)25-22-24-17-10-7-15(23)13-19(17)31-22/h5-10,13,18H,2-4,11-12H2,1H3,(H,24,25)(H,27,28)/t18-/m0/s1
InChIKeyDQGUUILGJLBAGU-SFHVURJKSA-N
XLogP4.89
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57232217
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 108773507
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 106346324
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112246
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid (CID 87958425) is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is CCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
The InChIKey is DQGUUILGJLBAGU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-2-29-20(26)4-3-11-30-16-8-5-14(6-9-16)12-18(21(27)28)25-22-24-17-10-7-15(23)13-19(17)31-22/h5-10,13,18H,2-4,11-12H2,1H3,(H,24,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid?
(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid has a molecular weight of 507.41 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 87958425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).