[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

C16H19Cl2FN3O5PS — CID 71735133

IUPAC[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ncc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C16H19Cl2FN3O5PS/c1-8(20)16-21-7-12(29-16)9-2-4-10(5-3-9)13(27-28(24,25)26)11(6-19)22-15(23)14(17)18/h2-5,7-8,11,13-14H,6,20H2,1H3,(H,22,23)(H2,24,25,26)/t8?,11-,13-/m1/s1
InChIKeyVJSPKIYWPNYHQQ-AGBJPPAESA-N
MW486.29 g/mol
LogP3.24
Rot. Bonds9

About [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 71735133) has the molecular formula C16H19Cl2FN3O5PS and a molecular weight of 486.29 g/mol. Its IUPAC name is [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID71735133
Molecular FormulaC16H19Cl2FN3O5PS
Molecular Weight486.29 g/mol
Exact Mass485.01
IUPAC Name[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESCC(N)c1ncc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C16H19Cl2FN3O5PS/c1-8(20)16-21-7-12(29-16)9-2-4-10(5-3-9)13(27-28(24,25)26)11(6-19)22-15(23)14(17)18/h2-5,7-8,11,13-14H,6,20H2,1H3,(H,22,23)(H2,24,25,26)/t8?,11-,13-/m1/s1
InChIKeyVJSPKIYWPNYHQQ-AGBJPPAESA-N
XLogP3.24
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 71735133) is [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is CC(N)c1ncc(-c2ccc([C@@H](OP(=O)(O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.
What is the InChIKey of [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is VJSPKIYWPNYHQQ-AGBJPPAESA-N. The full InChI is InChI=1S/C16H19Cl2FN3O5PS/c1-8(20)16-21-7-12(29-16)9-2-4-10(5-3-9)13(27-28(24,25)26)11(6-19)22-15(23)14(17)18/h2-5,7-8,11,13-14H,6,20H2,1H3,(H,22,23)(H2,24,25,26)/t8?,11-,13-/m1/s1.
What are the key properties of [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 486.29 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 71735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).