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

C18H16Br2N4O2S — CID 5333108

IUPAC4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide
SMILESBr.Br.Cc1nc2ccccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O2S.2BrH/c1-11-16(22-9-3-2-4-15(22)19-11)14-10-25-18(21-14)20-13-7-5-12(6-8-13)17(23)24;;/h2-10H,1H3,(H,20,21)(H,23,24);2*1H
InChIKeyMAJVPPOKTVNOBK-UHFFFAOYSA-N
MW512.23 g/mol
LogP5.36
Rot. Bonds4

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

4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide (PubChem CID 5333108) has the molecular formula C18H16Br2N4O2S and a molecular weight of 512.23 g/mol. Its IUPAC name is 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide.

Molecular Properties

Compound Name4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide
PubChem CID5333108
Molecular FormulaC18H16Br2N4O2S
Molecular Weight512.23 g/mol
Exact Mass509.94
IUPAC Name4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide
SMILESBr.Br.Cc1nc2ccccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O2S.2BrH/c1-11-16(22-9-3-2-4-15(22)19-11)14-10-25-18(21-14)20-13-7-5-12(6-8-13)17(23)24;;/h2-10H,1H3,(H,20,21)(H,23,24);2*1H
InChIKeyMAJVPPOKTVNOBK-UHFFFAOYSA-N
XLogP5.36
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.23
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-{[(2s)-2-Cyclohexyl-2-{5,6-Difluoro-2-[4-(1,3-Thiazol-2-Yl)phenyl]-1h-Benzimidazol-1-Yl}acetyl]amino}benzoic Acid
CID 126962422
(E)-3-[2-n-Butyl-1-{4-carboxyphenyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid
CID 14952944
3-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 2230831
3-[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 1117205
1-Ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2123860
1-Ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2999671
Methyl 4-(3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxamido)benzoate
CID 3237369
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 162670567
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide?
The IUPAC name of 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide (CID 5333108) is 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide.
What is the SMILES notation for 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide?
The canonical SMILES for 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide is Br.Br.Cc1nc2ccccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide?
The InChIKey is MAJVPPOKTVNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S.2BrH/c1-11-16(22-9-3-2-4-15(22)19-11)14-10-25-18(21-14)20-13-7-5-12(6-8-13)17(23)24;;/h2-10H,1H3,(H,20,21)(H,23,24);2*1H.
What are the key properties of 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide?
4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide has a molecular weight of 512.23 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;dihydrobromide is sourced from PubChem (CID 5333108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).