2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide

C19H24N2O9S — CID 68892756

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)O.NC(=O)c1cccc(-c2nccs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H8N2OS.C6H8O7.C3H8O/c11-9(13)7-2-1-3-8(6-7)10-12-4-5-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h1-6H,(H2,11,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-4H,1-2H3
InChIKeyIYYQZCACORMVGI-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.05
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide

2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide (PubChem CID 68892756) has the molecular formula C19H24N2O9S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide
PubChem CID68892756
Molecular FormulaC19H24N2O9S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)O.NC(=O)c1cccc(-c2nccs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H8N2OS.C6H8O7.C3H8O/c11-9(13)7-2-1-3-8(6-7)10-12-4-5-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h1-6H,(H2,11,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-4H,1-2H3
InChIKeyIYYQZCACORMVGI-UHFFFAOYSA-N
XLogP1.05
TPSA208.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide (CID 68892756) is 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide is CC(C)O.NC(=O)c1cccc(-c2nccs2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide?
The InChIKey is IYYQZCACORMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS.C6H8O7.C3H8O/c11-9(13)7-2-1-3-8(6-7)10-12-4-5-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(2)4/h1-6H,(H2,11,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-4H,1-2H3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide has a molecular weight of 456.47 g/mol, XLogP of 1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;propan-2-ol;3-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 68892756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).