disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate

C16H14FN2Na2O6PS — CID 162256803

IUPACdisodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COP(=O)([O-])[O-])c3cc(F)ccc23)n1.[Na+].[Na+]
InChIInChI=1S/C16H16FN2O6PS.2Na/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-5-9(17)3-4-10(11)13;;/h3-7,14,20H,2,8H2,1H3,(H2,22,23,24);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyZYRWXYBGHPMPOK-UTLKBRERSA-L
MW458.32 g/mol
LogP-4.28
Rot. Bonds7

About disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate

disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate (PubChem CID 162256803) has the molecular formula C16H14FN2Na2O6PS and a molecular weight of 458.32 g/mol. Its IUPAC name is disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
PubChem CID162256803
Molecular FormulaC16H14FN2Na2O6PS
Molecular Weight458.32 g/mol
Exact Mass458.01
IUPAC Namedisodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COP(=O)([O-])[O-])c3cc(F)ccc23)n1.[Na+].[Na+]
InChIInChI=1S/C16H16FN2O6PS.2Na/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-5-9(17)3-4-10(11)13;;/h3-7,14,20H,2,8H2,1H3,(H2,22,23,24);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyZYRWXYBGHPMPOK-UTLKBRERSA-L
XLogP-4.28
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 5-4.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)carbonyl]-1H-indol-1-yl}acetic acid
CID 11292212
Indolokine A5
CID 23651846
(1-Prop-2-enylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168268999
(1-Methylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168283088
1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217438
1-[6-Fluoro-1-(2-hydroxyethyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217472
1-[6-Fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217526
Methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497284
Methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497285
Methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286
Methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497288
Methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139570294

Frequently Asked Questions

What is the IUPAC name of disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate?
The IUPAC name of disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate (CID 162256803) is disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate.
What is the SMILES notation for disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate?
The canonical SMILES for disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate is CC[C@H](O)c1csc(C(=O)c2cn(COP(=O)([O-])[O-])c3cc(F)ccc23)n1.[Na+].[Na+].
What is the InChIKey of disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate?
The InChIKey is ZYRWXYBGHPMPOK-UTLKBRERSA-L. The full InChI is InChI=1S/C16H16FN2O6PS.2Na/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-5-9(17)3-4-10(11)13;;/h3-7,14,20H,2,8H2,1H3,(H2,22,23,24);;/q;2*+1/p-2/t14-;;/m0../s1.
What are the key properties of disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate?
disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate has a molecular weight of 458.32 g/mol, XLogP of -4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate is sourced from PubChem (CID 162256803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).