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

C24H26BrN5O4S — CID 22599456

IUPAC2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(CC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1NC=CCN1
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/h2,4-10,14,19,23,26-27H,1,3,11-13H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyHRKPTFXPEBRHKQ-UHFFFAOYSA-N
MW560.47 g/mol
LogP3.43
Rot. Bonds11

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

2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 22599456) has the molecular formula C24H26BrN5O4S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID22599456
Molecular FormulaC24H26BrN5O4S
Molecular Weight560.47 g/mol
Exact Mass559.09
IUPAC Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(CC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1NC=CCN1
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/h2,4-10,14,19,23,26-27H,1,3,11-13H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyHRKPTFXPEBRHKQ-UHFFFAOYSA-N
XLogP3.43
TPSA124.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (CID 22599456) is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(CCCOc1ccc(CC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1NC=CCN1.
What is the InChIKey of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is HRKPTFXPEBRHKQ-UHFFFAOYSA-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/h2,4-10,14,19,23,26-27H,1,3,11-13H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 560.47 g/mol, XLogP of 3.43, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 22599456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).