2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate

C18H15N3O2S2 — CID 173322022

IUPAC2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate
SMILESC(=C1Nc2ccccc2S1)c1nc2ccccc2s1.O.c1cocn1
InChIInChI=1S/C15H10N2S2.C3H3NO.H2O/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-2-5-3-4-1;/h1-9,16H;1-3H;1H2
InChIKeyAFXXTCILCARGAS-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.66
Rot. Bonds1

About 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate

2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate (PubChem CID 173322022) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate.

Molecular Properties

Compound Name2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate
PubChem CID173322022
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate
SMILESC(=C1Nc2ccccc2S1)c1nc2ccccc2s1.O.c1cocn1
InChIInChI=1S/C15H10N2S2.C3H3NO.H2O/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-2-5-3-4-1;/h1-9,16H;1-3H;1H2
InChIKeyAFXXTCILCARGAS-UHFFFAOYSA-N
XLogP4.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate?
The IUPAC name of 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate (CID 173322022) is 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate.
What is the SMILES notation for 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate?
The canonical SMILES for 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate is C(=C1Nc2ccccc2S1)c1nc2ccccc2s1.O.c1cocn1.
What is the InChIKey of 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate?
The InChIKey is AFXXTCILCARGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2.C3H3NO.H2O/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-2-5-3-4-1;/h1-9,16H;1-3H;1H2.
What are the key properties of 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate?
2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate has a molecular weight of 369.47 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate is sourced from PubChem (CID 173322022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).