2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid

C22H21N3O3S — CID 23118421

IUPAC2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)n2)n1
InChIInChI=1S/C22H21N3O3S/c1-14(2)18-13-29-21(24-18)11-10-16-7-5-9-19(23-16)25-20(26)12-15-6-3-4-8-17(15)22(27)28/h3-11,13-14H,12H2,1-2H3,(H,27,28)(H,23,25,26)/b11-10+
InChIKeyKTJAGSUFKQTDLM-ZHACJKMWSA-N
MW407.50 g/mol
LogP4.71
Rot. Bonds7

About 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid

2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid (PubChem CID 23118421) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid
PubChem CID23118421
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)n2)n1
InChIInChI=1S/C22H21N3O3S/c1-14(2)18-13-29-21(24-18)11-10-16-7-5-9-19(23-16)25-20(26)12-15-6-3-4-8-17(15)22(27)28/h3-11,13-14H,12H2,1-2H3,(H,27,28)(H,23,25,26)/b11-10+
InChIKeyKTJAGSUFKQTDLM-ZHACJKMWSA-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-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid (CID 23118421) is 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid is CC(C)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)n2)n1.
What is the InChIKey of 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid?
The InChIKey is KTJAGSUFKQTDLM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(2)18-13-29-21(24-18)11-10-16-7-5-9-19(23-16)25-20(26)12-15-6-3-4-8-17(15)22(27)28/h3-11,13-14H,12H2,1-2H3,(H,27,28)(H,23,25,26)/b11-10+.
What are the key properties of 2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid?
2-[2-oxo-2-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-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-[[6-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23118421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).