2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid

C23H21N3O3S — CID 172794727

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(C(=O)O)cccc2s1
InChIInChI=1S/C23H21N3O3S/c1-23(2,3)15-9-4-5-11-17(15)29-20-16(10-7-13-24-20)25-22-26-19-14(21(27)28)8-6-12-18(19)30-22/h4-13H,1-3H3,(H,25,26)(H,27,28)
InChIKeyQAVJPYMWWXXJPT-UHFFFAOYSA-N
MW419.51 g/mol
LogP6.22
Rot. Bonds5

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 172794727) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid
PubChem CID172794727
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(C(=O)O)cccc2s1
InChIInChI=1S/C23H21N3O3S/c1-23(2,3)15-9-4-5-11-17(15)29-20-16(10-7-13-24-20)25-22-26-19-14(21(27)28)8-6-12-18(19)30-22/h4-13H,1-3H3,(H,25,26)(H,27,28)
InChIKeyQAVJPYMWWXXJPT-UHFFFAOYSA-N
XLogP6.22
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
CID 91537974
4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine
CID 59128997
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzoxazole-4-carboxamide
CID 69287712
3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid
CID 59129074
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 59129098
5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 59128919
4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine
CID 170985858
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 59128807
5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid
CID 59128889
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine
CID 59841244
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine
CID 59128778
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-1,3-thiazol-2-amine
CID 86250340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid (CID 172794727) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(C(=O)O)cccc2s1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is QAVJPYMWWXXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-23(2,3)15-9-4-5-11-17(15)29-20-16(10-7-13-24-20)25-22-26-19-14(21(27)28)8-6-12-18(19)30-22/h4-13H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 419.51 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 172794727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).