[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid

C12H16N2O6P2S — CID 11143347

IUPAC[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncc(CCc2ccccc2)s1)P(=O)(O)O
InChIInChI=1S/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyMELLDVPCTBWZRP-UHFFFAOYSA-N
MW378.28 g/mol
LogP1.98
Rot. Bonds7

About [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid

[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 11143347) has the molecular formula C12H16N2O6P2S and a molecular weight of 378.28 g/mol. Its IUPAC name is [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID11143347
Molecular FormulaC12H16N2O6P2S
Molecular Weight378.28 g/mol
Exact Mass378.02
IUPAC Name[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncc(CCc2ccccc2)s1)P(=O)(O)O
InChIInChI=1S/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyMELLDVPCTBWZRP-UHFFFAOYSA-N
XLogP1.98
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 51.98
H-Bond Donors ≤ 55
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-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid (CID 11143347) is [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ncc(CCc2ccccc2)s1)P(=O)(O)O.
What is the InChIKey of [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is MELLDVPCTBWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid?
[[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 378.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11143347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).