(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H12F3N5O5S2 — CID 67769029

IUPAC(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nnc(SC2=C(C(=O)O)N3C(=O)[C@H]4NCCC2[C@H]43)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N5O3S2.C2HF3O2/c12-10-14-15-11(21-10)20-7-3-1-2-13-4-5(3)16(8(4)17)6(7)9(18)19;3-2(4,5)1(6)7/h3-5,13H,1-2H2,(H2,12,14)(H,18,19);(H,6,7)/t3?,4-,5+;/m0./s1
InChIKeyAKVMMCQOQWFNHD-GGTNOVMKSA-N
MW439.40 g/mol
LogP0.34
Rot. Bonds3

About (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67769029) has the molecular formula C13H12F3N5O5S2 and a molecular weight of 439.40 g/mol. Its IUPAC name is (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67769029
Molecular FormulaC13H12F3N5O5S2
Molecular Weight439.40 g/mol
Exact Mass439.02
IUPAC Name(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nnc(SC2=C(C(=O)O)N3C(=O)[C@H]4NCCC2[C@H]43)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11N5O3S2.C2HF3O2/c12-10-14-15-11(21-10)20-7-3-1-2-13-4-5(3)16(8(4)17)6(7)9(18)19;3-2(4,5)1(6)7/h3-5,13H,1-2H2,(H2,12,14)(H,18,19);(H,6,7)/t3?,4-,5+;/m0./s1
InChIKeyAKVMMCQOQWFNHD-GGTNOVMKSA-N
XLogP0.34
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67769029) is (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nnc(SC2=C(C(=O)O)N3C(=O)[C@H]4NCCC2[C@H]43)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKVMMCQOQWFNHD-GGTNOVMKSA-N. The full InChI is InChI=1S/C11H11N5O3S2.C2HF3O2/c12-10-14-15-11(21-10)20-7-3-1-2-13-4-5(3)16(8(4)17)6(7)9(18)19;3-2(4,5)1(6)7/h3-5,13H,1-2H2,(H2,12,14)(H,18,19);(H,6,7)/t3?,4-,5+;/m0./s1.
What are the key properties of (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 439.40 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67769029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).