2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

C21H22N2O3S — CID 58470123

IUPAC2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)15-7-4-13(5-8-15)14-6-9-17-16(10-14)23-19(27-17)11-18(24)22-12-20(25)26/h4-10H,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyHTIUQEHKWRCBGM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.00
Rot. Bonds5

About 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (PubChem CID 58470123) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
PubChem CID58470123
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)15-7-4-13(5-8-15)14-6-9-17-16(10-14)23-19(27-17)11-18(24)22-12-20(25)26/h4-10H,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyHTIUQEHKWRCBGM-UHFFFAOYSA-N
XLogP4.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (CID 58470123) is 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is CC(C)(C)c1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1.
What is the InChIKey of 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The InChIKey is HTIUQEHKWRCBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2,3)15-7-4-13(5-8-15)14-6-9-17-16(10-14)23-19(27-17)11-18(24)22-12-20(25)26/h4-10H,11-12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 58470123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).