(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C12H13BrN2O5S — CID 67770044

IUPAC(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCSOC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)CBr
InChIInChI=1S/C12H13BrN2O5S/c1-21-20-6-2-5-4-14(7(16)3-13)10-8(5)15(11(10)17)9(6)12(18)19/h5,8,10H,2-4H2,1H3,(H,18,19)/t5-,8-,10+/m1/s1
InChIKeyKKLBAWPDWBZLCH-RHFNHBFPSA-N
MW377.22 g/mol
LogP0.41
Rot. Bonds4

About (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67770044) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67770044
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCSOC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)CBr
InChIInChI=1S/C12H13BrN2O5S/c1-21-20-6-2-5-4-14(7(16)3-13)10-8(5)15(11(10)17)9(6)12(18)19/h5,8,10H,2-4H2,1H3,(H,18,19)/t5-,8-,10+/m1/s1
InChIKeyKKLBAWPDWBZLCH-RHFNHBFPSA-N
XLogP0.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67770044) is (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-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-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CSOC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)CBr.
What is the InChIKey of (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is KKLBAWPDWBZLCH-RHFNHBFPSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c1-21-20-6-2-5-4-14(7(16)3-13)10-8(5)15(11(10)17)9(6)12(18)19/h5,8,10H,2-4H2,1H3,(H,18,19)/t5-,8-,10+/m1/s1.
What are the key properties of (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 377.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-4-(2-bromoacetyl)-8-methylsulfanyloxy-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67770044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).