calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate

C11H7CaNO3S2 — CID 18967026

IUPACcalcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
SMILESO=C([S-])CC(C(=O)[O-])c1nc2ccccc2s1.[Ca+2]
InChIInChI=1S/C11H9NO3S2.Ca/c13-9(16)5-6(11(14)15)10-12-7-3-1-2-4-8(7)17-10;/h1-4,6H,5H2,(H,13,16)(H,14,15);/q;+2/p-2
InChIKeyKYADFVCTNILWCE-UHFFFAOYSA-L
MW305.39 g/mol
LogP0.21
Rot. Bonds4

About calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate

calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate (PubChem CID 18967026) has the molecular formula C11H7CaNO3S2 and a molecular weight of 305.39 g/mol. Its IUPAC name is calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate.

Molecular Properties

Compound Namecalcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
PubChem CID18967026
Molecular FormulaC11H7CaNO3S2
Molecular Weight305.39 g/mol
Exact Mass304.95
IUPAC Namecalcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
SMILESO=C([S-])CC(C(=O)[O-])c1nc2ccccc2s1.[Ca+2]
InChIInChI=1S/C11H9NO3S2.Ca/c13-9(16)5-6(11(14)15)10-12-7-3-1-2-4-8(7)17-10;/h1-4,6H,5H2,(H,13,16)(H,14,15);/q;+2/p-2
InChIKeyKYADFVCTNILWCE-UHFFFAOYSA-L
XLogP0.21
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173399201
potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
CID 23697535
zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
CID 88519591
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
CID 3956183
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597

Frequently Asked Questions

What is the IUPAC name of calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate?
The IUPAC name of calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate (CID 18967026) is calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate.
What is the SMILES notation for calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate?
The canonical SMILES for calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate is O=C([S-])CC(C(=O)[O-])c1nc2ccccc2s1.[Ca+2].
What is the InChIKey of calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate?
The InChIKey is KYADFVCTNILWCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H9NO3S2.Ca/c13-9(16)5-6(11(14)15)10-12-7-3-1-2-4-8(7)17-10;/h1-4,6H,5H2,(H,13,16)(H,14,15);/q;+2/p-2.
What are the key properties of calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate?
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate has a molecular weight of 305.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate is sourced from PubChem (CID 18967026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).