(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid

C12H9BrN2O3S2 — CID 1281816

IUPAC(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)[C@H]1SC[C@H]2C(=O)N(c3ccccc3Br)C(=S)N12
InChIInChI=1S/C12H9BrN2O3S2/c13-6-3-1-2-4-7(6)14-9(16)8-5-20-10(11(17)18)15(8)12(14)19/h1-4,8,10H,5H2,(H,17,18)/t8-,10+/m0/s1
InChIKeyGBBZLXDVKCSMOS-WCBMZHEXSA-N
MW373.25 g/mol
LogP1.91
Rot. Bonds2

About (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid

(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid (PubChem CID 1281816) has the molecular formula C12H9BrN2O3S2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid
PubChem CID1281816
Molecular FormulaC12H9BrN2O3S2
Molecular Weight373.25 g/mol
Exact Mass371.92
IUPAC Name(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)[C@H]1SC[C@H]2C(=O)N(c3ccccc3Br)C(=S)N12
InChIInChI=1S/C12H9BrN2O3S2/c13-6-3-1-2-4-7(6)14-9(16)8-5-20-10(11(17)18)15(8)12(14)19/h1-4,8,10H,5H2,(H,17,18)/t8-,10+/m0/s1
InChIKeyGBBZLXDVKCSMOS-WCBMZHEXSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid (CID 1281816) is (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid is O=C(O)[C@H]1SC[C@H]2C(=O)N(c3ccccc3Br)C(=S)N12.
What is the InChIKey of (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid?
The InChIKey is GBBZLXDVKCSMOS-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H9BrN2O3S2/c13-6-3-1-2-4-7(6)14-9(16)8-5-20-10(11(17)18)15(8)12(14)19/h1-4,8,10H,5H2,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid?
(3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid has a molecular weight of 373.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-6-(2-bromophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 1281816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).