2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole

C18H14N4O4S2 — CID 118322778

IUPAC2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole
SMILESC[C@@H](NS(=O)O)c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C18H14N4O4S2/c1-10(22-28(24)25)16-20-21-17(26-16)15(23)18-19-13-8-7-12(9-14(13)27-18)11-5-3-2-4-6-11/h2-10,22H,1H3,(H,24,25)/t10-/m1/s1
InChIKeyXOQLEKMGQBFGGD-SNVBAGLBSA-N
MW414.47 g/mol
LogP3.36
Rot. Bonds6

About 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole

2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole (PubChem CID 118322778) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole
PubChem CID118322778
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Name2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole
SMILESC[C@@H](NS(=O)O)c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C18H14N4O4S2/c1-10(22-28(24)25)16-20-21-17(26-16)15(23)18-19-13-8-7-12(9-14(13)27-18)11-5-3-2-4-6-11/h2-10,22H,1H3,(H,24,25)/t10-/m1/s1
InChIKeyXOQLEKMGQBFGGD-SNVBAGLBSA-N
XLogP3.36
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole (CID 118322778) is 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole is C[C@@H](NS(=O)O)c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole?
The InChIKey is XOQLEKMGQBFGGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c1-10(22-28(24)25)16-20-21-17(26-16)15(23)18-19-13-8-7-12(9-14(13)27-18)11-5-3-2-4-6-11/h2-10,22H,1H3,(H,24,25)/t10-/m1/s1.
What are the key properties of 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole?
2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole has a molecular weight of 414.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(1R)-1-(sulfinoamino)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 118322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).