(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C13H14N4O3S2 — CID 67769142

IUPAC(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H]4NC[C@@H](C2)[C@H]43)s1
InChIInChI=1S/C13H14N4O3S2/c1-5-15-16-13(22-5)21-4-7-2-6-3-14-8-9(6)17(11(8)18)10(7)12(19)20/h6,8-9,14H,2-4H2,1H3,(H,19,20)/t6-,8+,9-/m1/s1
InChIKeyYMUIOAAVKXLVBT-BWVDBABLSA-N
MW338.41 g/mol
LogP0.48
Rot. Bonds4

About (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769142) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769142
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H]4NC[C@@H](C2)[C@H]43)s1
InChIInChI=1S/C13H14N4O3S2/c1-5-15-16-13(22-5)21-4-7-2-6-3-14-8-9(6)17(11(8)18)10(7)12(19)20/h6,8-9,14H,2-4H2,1H3,(H,19,20)/t6-,8+,9-/m1/s1
InChIKeyYMUIOAAVKXLVBT-BWVDBABLSA-N
XLogP0.48
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769142) is (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H]4NC[C@@H](C2)[C@H]43)s1.
What is the InChIKey of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is YMUIOAAVKXLVBT-BWVDBABLSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-5-15-16-13(22-5)21-4-7-2-6-3-14-8-9(6)17(11(8)18)10(7)12(19)20/h6,8-9,14H,2-4H2,1H3,(H,19,20)/t6-,8+,9-/m1/s1.
What are the key properties of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).