3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid

C16H11N5O2S — CID 177381119

IUPAC3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIInChI=1S/C16H11N5O2S/c22-14(23)10-3-1-4-11(7-10)19-16-20-12(9-24-16)13-8-18-15-17-5-2-6-21(13)15/h1-9H,(H,19,20)(H,22,23)
InChIKeyIQYCVUQNOMUIEK-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.29
Rot. Bonds4

About 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid

3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 177381119) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID177381119
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIInChI=1S/C16H11N5O2S/c22-14(23)10-3-1-4-11(7-10)19-16-20-12(9-24-16)13-8-18-15-17-5-2-6-21(13)15/h1-9H,(H,19,20)(H,22,23)
InChIKeyIQYCVUQNOMUIEK-UHFFFAOYSA-N
XLogP3.29
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid (CID 177381119) is 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3cnc4ncccn34)cs2)c1.
What is the InChIKey of 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is IQYCVUQNOMUIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-14(23)10-3-1-4-11(7-10)19-16-20-12(9-24-16)13-8-18-15-17-5-2-6-21(13)15/h1-9H,(H,19,20)(H,22,23).
What are the key properties of 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid?
3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 337.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 177381119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).