2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine

C18H19N2O7S-3 — CID 6367050

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
SMILESCNCCc1csc(-c2ccccc2)n1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H14N2S.C6H8O7/c1-13-8-7-11-9-15-12(14-11)10-5-3-2-4-6-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,9,13H,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyVKLRINMUHMFYOL-UHFFFAOYSA-K
MW407.42 g/mol
LogP-2.68
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine

2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 6367050) has the molecular formula C18H19N2O7S-3 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
PubChem CID6367050
Molecular FormulaC18H19N2O7S-3
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
SMILESCNCCc1csc(-c2ccccc2)n1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H14N2S.C6H8O7/c1-13-8-7-11-9-15-12(14-11)10-5-3-2-4-6-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,9,13H,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyVKLRINMUHMFYOL-UHFFFAOYSA-K
XLogP-2.68
TPSA165.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine (CID 6367050) is 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine is CNCCc1csc(-c2ccccc2)n1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is VKLRINMUHMFYOL-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H14N2S.C6H8O7/c1-13-8-7-11-9-15-12(14-11)10-5-3-2-4-6-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,9,13H,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine?
2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 407.42 g/mol, XLogP of -2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate;N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 6367050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).