2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid

C12H10N4O3S — CID 3147412

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid
SMILESO=C(O)CC1N=C(Nc2nc3ccccc3s2)NC1=O
InChIInChI=1S/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)
InChIKeyOOKBFPXIGJABNN-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.04
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid

2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid (PubChem CID 3147412) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid
PubChem CID3147412
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid
SMILESO=C(O)CC1N=C(Nc2nc3ccccc3s2)NC1=O
InChIInChI=1S/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)
InChIKeyOOKBFPXIGJABNN-UHFFFAOYSA-N
XLogP1.04
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid (CID 3147412) is 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid is O=C(O)CC1N=C(Nc2nc3ccccc3s2)NC1=O.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid?
The InChIKey is OOKBFPXIGJABNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid?
2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid has a molecular weight of 290.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetic acid is sourced from PubChem (CID 3147412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).