4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

C11H13N3O3S — CID 43473529

IUPAC4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H13N3O3S/c15-9-6-8(7-12-3-1-2-10(16)17)13-11-14(9)4-5-18-11/h4-6,12H,1-3,7H2,(H,16,17)
InChIKeyLUHOKFLIHFOICK-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.71
Rot. Bonds6

About 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43473529) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
PubChem CID43473529
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H13N3O3S/c15-9-6-8(7-12-3-1-2-10(16)17)13-11-14(9)4-5-18-11/h4-6,12H,1-3,7H2,(H,16,17)
InChIKeyLUHOKFLIHFOICK-UHFFFAOYSA-N
XLogP0.71
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466489
3-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466549
2-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43467107
3-Methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468424
4-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473586
4-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473839
2-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43631798
4-[Methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 55005743
Ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
CID 60638789
Ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
CID 60638818
4-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834116
4-[Methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 61601579

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43473529) is 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The InChIKey is LUHOKFLIHFOICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9-6-8(7-12-3-1-2-10(16)17)13-11-14(9)4-5-18-11/h4-6,12H,1-3,7H2,(H,16,17).
What are the key properties of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 267.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).