4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H25FN2O7S — CID 19800954

IUPAC4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H17FN2S.C6H8O7/c1-12(17-11-22-18(20-2)21-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12H,1-2H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFCIIGXFMLDWMGH-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.89
Rot. Bonds9

About 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 19800954) has the molecular formula C24H25FN2O7S and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID19800954
Molecular FormulaC24H25FN2O7S
Molecular Weight504.54 g/mol
Exact Mass504.14
IUPAC Name4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H17FN2S.C6H8O7/c1-12(17-11-22-18(20-2)21-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12H,1-2H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFCIIGXFMLDWMGH-UHFFFAOYSA-N
XLogP3.89
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 19800954) is 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FCIIGXFMLDWMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2S.C6H8O7/c1-12(17-11-22-18(20-2)21-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12H,1-2H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 19800954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).