2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid

C18H14N2O2S4 — CID 175321110

IUPAC2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S4.C4H6O2/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyNHYNJHUMMQDTQT-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.35
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid (PubChem CID 175321110) has the molecular formula C18H14N2O2S4 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
PubChem CID175321110
Molecular FormulaC18H14N2O2S4
Molecular Weight418.59 g/mol
Exact Mass417.99
IUPAC Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S4.C4H6O2/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyNHYNJHUMMQDTQT-UHFFFAOYSA-N
XLogP6.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazole;2-methylprop-2-enoic acid
CID 174918318
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid (CID 175321110) is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid is C=C(C)C(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid?
The InChIKey is NHYNJHUMMQDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S4.C4H6O2/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6).
What are the key properties of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid?
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid has a molecular weight of 418.59 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid is sourced from PubChem (CID 175321110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).