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

C17H13N5O2S — CID 1255228

IUPAC4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1nc2ncccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H13N5O2S/c1-10-14(22-8-2-7-18-16(22)19-10)13-9-25-17(21-13)20-12-5-3-11(4-6-12)15(23)24/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyXNOSXDCDMMOOFK-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.60
Rot. Bonds4

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

4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 1255228) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID1255228
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1nc2ncccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H13N5O2S/c1-10-14(22-8-2-7-18-16(22)19-10)13-9-25-17(21-13)20-12-5-3-11(4-6-12)15(23)24/h2-9H,1H3,(H,20,21)(H,23,24)
InChIKeyXNOSXDCDMMOOFK-UHFFFAOYSA-N
XLogP3.60
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 1255228) is 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is Cc1nc2ncccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is XNOSXDCDMMOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-10-14(22-8-2-7-18-16(22)19-10)13-9-25-17(21-13)20-12-5-3-11(4-6-12)15(23)24/h2-9H,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 351.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 1255228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).