2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C17H15N5O3S2 — CID 70800861

IUPAC2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C17H15N5O3S2/c18-27(23,24)19-10-16-22-21-15(25-16)9-17-20-13-7-6-12(8-14(13)26-17)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,18,23,24)
InChIKeyYGZCJOQFMJZVDF-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.23
Rot. Bonds6

About 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 70800861) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
PubChem CID70800861
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C17H15N5O3S2/c18-27(23,24)19-10-16-22-21-15(25-16)9-17-20-13-7-6-12(8-14(13)26-17)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,18,23,24)
InChIKeyYGZCJOQFMJZVDF-UHFFFAOYSA-N
XLogP2.23
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 70800861) is 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is NS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The InChIKey is YGZCJOQFMJZVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c18-27(23,24)19-10-16-22-21-15(25-16)9-17-20-13-7-6-12(8-14(13)26-17)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H2,18,23,24).
What are the key properties of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 401.47 g/mol, XLogP of 2.23, 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-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70800861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).