5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C8H12N3O2PS — CID 66601491

IUPAC5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CNC1CN(P)C1
InChIInChI=1S/C8H12N3O2PS/c12-8(13)7-6(15-4-10-7)1-9-5-2-11(14)3-5/h4-5,9H,1-3,14H2,(H,12,13)
InChIKeyZTOLHOIKEQPTBW-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.41
Rot. Bonds4

About 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66601491) has the molecular formula C8H12N3O2PS and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66601491
Molecular FormulaC8H12N3O2PS
Molecular Weight245.24 g/mol
Exact Mass245.04
IUPAC Name5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1CNC1CN(P)C1
InChIInChI=1S/C8H12N3O2PS/c12-8(13)7-6(15-4-10-7)1-9-5-2-11(14)3-5/h4-5,9H,1-3,14H2,(H,12,13)
InChIKeyZTOLHOIKEQPTBW-UHFFFAOYSA-N
XLogP0.41
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66601491) is 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1CNC1CN(P)C1.
What is the InChIKey of 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZTOLHOIKEQPTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3O2PS/c12-8(13)7-6(15-4-10-7)1-9-5-2-11(14)3-5/h4-5,9H,1-3,14H2,(H,12,13).
What are the key properties of 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66601491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).