(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

C24H26BrN5O4S — CID 86594981

IUPAC(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26BrN5O4S/c25-16-6-9-18-20(14-16)35-24(28-18)29-19(22(32)33)13-15-4-7-17(8-5-15)34-12-1-3-21(31)30-23-26-10-2-11-27-23/h4-9,14,19H,1-3,10-13H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1
InChIKeyGRRNPOBTRMOEBC-IBGZPJMESA-N
MW560.47 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 86594981) has the molecular formula C24H26BrN5O4S and a molecular weight of 560.47 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID86594981
Molecular FormulaC24H26BrN5O4S
Molecular Weight560.47 g/mol
Exact Mass559.09
IUPAC Name(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26BrN5O4S/c25-16-6-9-18-20(14-16)35-24(28-18)29-19(22(32)33)13-15-4-7-17(8-5-15)34-12-1-3-21(31)30-23-26-10-2-11-27-23/h4-9,14,19H,1-3,10-13H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1
InChIKeyGRRNPOBTRMOEBC-IBGZPJMESA-N
XLogP3.79
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (CID 86594981) is (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is GRRNPOBTRMOEBC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26BrN5O4S/c25-16-6-9-18-20(14-16)35-24(28-18)29-19(22(32)33)13-15-4-7-17(8-5-15)34-12-1-3-21(31)30-23-26-10-2-11-27-23/h4-9,14,19H,1-3,10-13H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 560.47 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 86594981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).