(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C25H21Cl2N3O4S — CID 70696327

IUPAC(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyXGLXZTFJSOLCED-FQEVSTJZSA-N
MW530.43 g/mol
LogP5.52
Rot. Bonds10

About (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 70696327) has the molecular formula C25H21Cl2N3O4S and a molecular weight of 530.43 g/mol. Its IUPAC name is (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID70696327
Molecular FormulaC25H21Cl2N3O4S
Molecular Weight530.43 g/mol
Exact Mass529.06
IUPAC Name(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyXGLXZTFJSOLCED-FQEVSTJZSA-N
XLogP5.52
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 70696327) is (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is XGLXZTFJSOLCED-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 530.43 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 70696327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).