2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid

C22H21N3O3S — CID 23118470

IUPAC2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)c1csc(/C=C/c2cncc(NC(=O)Cc3ccccc3C(=O)O)c2)n1
InChIInChI=1S/C22H21N3O3S/c1-14(2)19-13-29-21(25-19)8-7-15-9-17(12-23-11-15)24-20(26)10-16-5-3-4-6-18(16)22(27)28/h3-9,11-14H,10H2,1-2H3,(H,24,26)(H,27,28)/b8-7+
InChIKeyVGBCJWSMDAMIQE-BQYQJAHWSA-N
MW407.50 g/mol
LogP4.71
Rot. Bonds7

About 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid

2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid (PubChem CID 23118470) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid
PubChem CID23118470
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)c1csc(/C=C/c2cncc(NC(=O)Cc3ccccc3C(=O)O)c2)n1
InChIInChI=1S/C22H21N3O3S/c1-14(2)19-13-29-21(25-19)8-7-15-9-17(12-23-11-15)24-20(26)10-16-5-3-4-6-18(16)22(27)28/h3-9,11-14H,10H2,1-2H3,(H,24,26)(H,27,28)/b8-7+
InChIKeyVGBCJWSMDAMIQE-BQYQJAHWSA-N
XLogP4.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid (CID 23118470) is 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid is CC(C)c1csc(/C=C/c2cncc(NC(=O)Cc3ccccc3C(=O)O)c2)n1.
What is the InChIKey of 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid?
The InChIKey is VGBCJWSMDAMIQE-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(2)19-13-29-21(25-19)8-7-15-9-17(12-23-11-15)24-20(26)10-16-5-3-4-6-18(16)22(27)28/h3-9,11-14H,10H2,1-2H3,(H,24,26)(H,27,28)/b8-7+.
What are the key properties of 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid?
2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid has a molecular weight of 407.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23118470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).