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

C24H25BrN6O4S — CID 10303519

IUPAC2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(CCc1ccc(C(=O)NCC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H25BrN6O4S/c25-16-7-8-17-19(12-16)36-24(29-17)30-18(22(34)35)13-28-21(33)15-5-2-14(3-6-15)4-9-20(32)31-23-26-10-1-11-27-23/h2-3,5-8,12,18H,1,4,9-11,13H2,(H,28,33)(H,29,30)(H,34,35)(H2,26,27,31,32)
InChIKeyZFQSIKFIAXKBDX-UHFFFAOYSA-N
MW573.47 g/mol
LogP2.75
Rot. Bonds9

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

2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid (PubChem CID 10303519) has the molecular formula C24H25BrN6O4S and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
PubChem CID10303519
Molecular FormulaC24H25BrN6O4S
Molecular Weight573.47 g/mol
Exact Mass572.08
IUPAC Name2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(CCc1ccc(C(=O)NCC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H25BrN6O4S/c25-16-7-8-17-19(12-16)36-24(29-17)30-18(22(34)35)13-28-21(33)15-5-2-14(3-6-15)4-9-20(32)31-23-26-10-1-11-27-23/h2-3,5-8,12,18H,1,4,9-11,13H2,(H,28,33)(H,29,30)(H,34,35)(H2,26,27,31,32)
InChIKeyZFQSIKFIAXKBDX-UHFFFAOYSA-N
XLogP2.75
TPSA144.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.47
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid (CID 10303519) is 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid is O=C(CCc1ccc(C(=O)NCC(Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
The InChIKey is ZFQSIKFIAXKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O4S/c25-16-7-8-17-19(12-16)36-24(29-17)30-18(22(34)35)13-28-21(33)15-5-2-14(3-6-15)4-9-20(32)31-23-26-10-1-11-27-23/h2-3,5-8,12,18H,1,4,9-11,13H2,(H,28,33)(H,29,30)(H,34,35)(H2,26,27,31,32).
What are the key properties of 2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid?
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid has a molecular weight of 573.47 g/mol, XLogP of 2.75, 9 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-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10303519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).