2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine

C18H19N7O3S — CID 22634407

IUPAC2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)O)cc2s1.c1cnc2n[nH]nc2c1
InChIInChI=1S/C13H15N3O3S.C5H4N4/c1-13(2,3)16-11(19)15-12-14-8-5-4-7(10(17)18)6-9(8)20-12;1-2-4-5(6-3-1)8-9-7-4/h4-6H,1-3H3,(H,17,18)(H2,14,15,16,19);1-3H,(H,6,7,8,9)
InChIKeyUFTUGIQXEVIIHS-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.27
Rot. Bonds2

About 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine

2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine (PubChem CID 22634407) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine
PubChem CID22634407
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)O)cc2s1.c1cnc2n[nH]nc2c1
InChIInChI=1S/C13H15N3O3S.C5H4N4/c1-13(2,3)16-11(19)15-12-14-8-5-4-7(10(17)18)6-9(8)20-12;1-2-4-5(6-3-1)8-9-7-4/h4-6H,1-3H3,(H,17,18)(H2,14,15,16,19);1-3H,(H,6,7,8,9)
InChIKeyUFTUGIQXEVIIHS-UHFFFAOYSA-N
XLogP3.27
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
4-[[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]benzoic Acid
CID 1117208
2-[4-[1-[1-(Thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 127041445
US11248001, Example 1
CID 154604202
4-[4-(2,7-Dimethyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 2877131
4-{[4-(2-Methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 1255228
4-[[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid
CID 57538567
4-[[4-[2-Methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 57538568
4-Amino-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 57758063
2-[[5-Fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 87535253
4-Amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 87545342
2-[(5-Fluoro-2-pyridinyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 87722740

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine?
The IUPAC name of 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine (CID 22634407) is 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine is CC(C)(C)NC(=O)Nc1nc2ccc(C(=O)O)cc2s1.c1cnc2n[nH]nc2c1.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine?
The InChIKey is UFTUGIQXEVIIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S.C5H4N4/c1-13(2,3)16-11(19)15-12-14-8-5-4-7(10(17)18)6-9(8)20-12;1-2-4-5(6-3-1)8-9-7-4/h4-6H,1-3H3,(H,17,18)(H2,14,15,16,19);1-3H,(H,6,7,8,9).
What are the key properties of 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine?
2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine has a molecular weight of 413.46 g/mol, XLogP of 3.27, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid;2H-triazolo[4,5-b]pyridine is sourced from PubChem (CID 22634407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).