zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate

C14H13NO3S2Zn — CID 88519591

IUPACzinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
SMILESCC(C)C(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/C14H15NO3S2.Zn/c1-8(2)14(13(18)19,7-11(16)17)12-15-9-5-3-4-6-10(9)20-12;/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyMPWXXHZVILUCTQ-UHFFFAOYSA-L
MW372.79 g/mol
LogP1.40
Rot. Bonds5

About zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate

zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate (PubChem CID 88519591) has the molecular formula C14H13NO3S2Zn and a molecular weight of 372.79 g/mol. Its IUPAC name is zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate.

Molecular Properties

Compound Namezinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
PubChem CID88519591
Molecular FormulaC14H13NO3S2Zn
Molecular Weight372.79 g/mol
Exact Mass370.96
IUPAC Namezinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
SMILESCC(C)C(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/C14H15NO3S2.Zn/c1-8(2)14(13(18)19,7-11(16)17)12-15-9-5-3-4-6-10(9)20-12;/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyMPWXXHZVILUCTQ-UHFFFAOYSA-L
XLogP1.40
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide
CID 57138060

Frequently Asked Questions

What is the IUPAC name of zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate?
The IUPAC name of zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate (CID 88519591) is zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate.
What is the SMILES notation for zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate?
The canonical SMILES for zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate is CC(C)C(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2s1.[Zn+2].
What is the InChIKey of zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate?
The InChIKey is MPWXXHZVILUCTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H15NO3S2.Zn/c1-8(2)14(13(18)19,7-11(16)17)12-15-9-5-3-4-6-10(9)20-12;/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19);/q;+2/p-2.
What are the key properties of zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate?
zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate has a molecular weight of 372.79 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate is sourced from PubChem (CID 88519591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).