[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid

C7H13NO6P2S — CID 21288962

IUPAC[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid
SMILESCc1nc(C(C)C(P(=O)(O)O)P(=O)(O)O)cs1
InChIInChI=1S/C7H13NO6P2S/c1-4(6-3-17-5(2)8-6)7(15(9,10)11)16(12,13)14/h3-4,7H,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyGDBDVUAPVQASMY-UHFFFAOYSA-N
MW301.20 g/mol
LogP1.24
Rot. Bonds4

About [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid

[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 21288962) has the molecular formula C7H13NO6P2S and a molecular weight of 301.20 g/mol. Its IUPAC name is [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID21288962
Molecular FormulaC7H13NO6P2S
Molecular Weight301.20 g/mol
Exact Mass300.99
IUPAC Name[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid
SMILESCc1nc(C(C)C(P(=O)(O)O)P(=O)(O)O)cs1
InChIInChI=1S/C7H13NO6P2S/c1-4(6-3-17-5(2)8-6)7(15(9,10)11)16(12,13)14/h3-4,7H,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyGDBDVUAPVQASMY-UHFFFAOYSA-N
XLogP1.24
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid (CID 21288962) is [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid is Cc1nc(C(C)C(P(=O)(O)O)P(=O)(O)O)cs1.
What is the InChIKey of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is GDBDVUAPVQASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO6P2S/c1-4(6-3-17-5(2)8-6)7(15(9,10)11)16(12,13)14/h3-4,7H,1-2H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid?
[2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 301.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1,3-thiazol-4-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21288962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).