6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one

C11H11N5O2S2 — CID 115426082

IUPAC6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)c1nnc(Sc2cc3[nH]c(=O)oc3cc2N)s1
InChIInChI=1S/C11H11N5O2S2/c1-16(2)9-14-15-11(20-9)19-8-4-6-7(3-5(8)12)18-10(17)13-6/h3-4H,12H2,1-2H3,(H,13,17)
InChIKeyXUSLNEDXJHQIGC-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.77
Rot. Bonds3

About 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one

6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115426082) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one
PubChem CID115426082
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCN(C)c1nnc(Sc2cc3[nH]c(=O)oc3cc2N)s1
InChIInChI=1S/C11H11N5O2S2/c1-16(2)9-14-15-11(20-9)19-8-4-6-7(3-5(8)12)18-10(17)13-6/h3-4H,12H2,1-2H3,(H,13,17)
InChIKeyXUSLNEDXJHQIGC-UHFFFAOYSA-N
XLogP1.77
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one (CID 115426082) is 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one is CN(C)c1nnc(Sc2cc3[nH]c(=O)oc3cc2N)s1.
What is the InChIKey of 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XUSLNEDXJHQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-16(2)9-14-15-11(20-9)19-8-4-6-7(3-5(8)12)18-10(17)13-6/h3-4H,12H2,1-2H3,(H,13,17).
What are the key properties of 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 309.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115426082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).