(3S,6R,10R)-4-acetyl-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

C15H16N4O4S2 — CID 11668512

IUPAC(3S,6R,10R)-4-acetyl-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
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C15H16N4O4S2/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23/h8,10,12H,3-5H2,1-2H3,(H,22,23)/t8-,10-,12+/m1/s1
InChIKeyHLXJXOXJBWCRHM-UISBYWKRSA-N
MW380.45 g/mol
LogP0.74
Rot. Bonds4

About (3S,6R,10R)-4-acetyl-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)-4-acetyl-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 11668512) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S,6R,10R)-4-acetyl-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)-4-acetyl-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 CID11668512
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name(3S,6R,10R)-4-acetyl-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
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C15H16N4O4S2/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23/h8,10,12H,3-5H2,1-2H3,(H,22,23)/t8-,10-,12+/m1/s1
InChIKeyHLXJXOXJBWCRHM-UISBYWKRSA-N
XLogP0.74
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,6R,10R)-4-acetyl-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

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 (3S,6R,10R)-4-acetyl-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)-4-acetyl-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 11668512) is (3S,6R,10R)-4-acetyl-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)-4-acetyl-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)-4-acetyl-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 CC(=O)N1C[C@H]2CC(CSc3nnc(C)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.
What is the InChIKey of (3S,6R,10R)-4-acetyl-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 HLXJXOXJBWCRHM-UISBYWKRSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-6-16-17-15(25-6)24-5-9-3-8-4-18(7(2)20)12-10(8)19(13(12)21)11(9)14(22)23/h8,10,12H,3-5H2,1-2H3,(H,22,23)/t8-,10-,12+/m1/s1.
What are the key properties of (3S,6R,10R)-4-acetyl-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)-4-acetyl-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 380.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-4-acetyl-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 11668512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).