calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid

C9H7CaNO2S2+2 — CID 54604872

IUPACcalcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nc2ccccc2s1.[Ca+2]
InChIInChI=1S/C9H7NO2S2.Ca/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;/h1-4H,5H2,(H,11,12);/q;+2
InChIKeyGVTKKAVVYTWPEO-UHFFFAOYSA-N
MW265.37 g/mol
LogP2.09
Rot. Bonds3

About calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid (PubChem CID 54604872) has the molecular formula C9H7CaNO2S2+2 and a molecular weight of 265.37 g/mol. Its IUPAC name is calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Namecalcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
PubChem CID54604872
Molecular FormulaC9H7CaNO2S2+2
Molecular Weight265.37 g/mol
Exact Mass264.95
IUPAC Namecalcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nc2ccccc2s1.[Ca+2]
InChIInChI=1S/C9H7NO2S2.Ca/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;/h1-4H,5H2,(H,11,12);/q;+2
InChIKeyGVTKKAVVYTWPEO-UHFFFAOYSA-N
XLogP2.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
CID 2117320
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
CID 79263304
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenylmethoxyacetamide
CID 32577583
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776

Frequently Asked Questions

What is the IUPAC name of calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid?
The IUPAC name of calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid (CID 54604872) is calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid.
What is the SMILES notation for calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid?
The canonical SMILES for calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid is O=C(O)CSc1nc2ccccc2s1.[Ca+2].
What is the InChIKey of calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid?
The InChIKey is GVTKKAVVYTWPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2.Ca/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;/h1-4H,5H2,(H,11,12);/q;+2.
What are the key properties of calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid?
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid has a molecular weight of 265.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 54604872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).