(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H10Cl2N4O4S3 — CID 54572630

IUPAC(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC1C(=C(N2[C@@H](S1)C(C2=O)NC(=O)C(Cl)Cl)C(=O)O)CSC3=NN=CS3
InChIInChI=1S/C12H10Cl2N4O4S3/c13-7(14)8(19)16-5-9(20)18-6(11(21)22)4(1-23-10(5)18)2-24-12-17-15-3-25-12/h3,5,7,10H,1-2H2,(H,16,19)(H,21,22)/t5?,10-/m0/s1
InChIKeyZYJVLXOSEHVGMP-MDNDIQLQSA-N
MW441.30 g/mol
LogP1.20
Rot. Bonds6

About (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54572630) has the molecular formula C12H10Cl2N4O4S3 and a molecular weight of 441.30 g/mol. Its IUPAC name is (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54572630
Molecular FormulaC12H10Cl2N4O4S3
Molecular Weight441.30 g/mol
Exact Mass439.92
IUPAC Name(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC1C(=C(N2[C@@H](S1)C(C2=O)NC(=O)C(Cl)Cl)C(=O)O)CSC3=NN=CS3
InChIInChI=1S/C12H10Cl2N4O4S3/c13-7(14)8(19)16-5-9(20)18-6(11(21)22)4(1-23-10(5)18)2-24-12-17-15-3-25-12/h3,5,7,10H,1-2H2,(H,16,19)(H,21,22)/t5?,10-/m0/s1
InChIKeyZYJVLXOSEHVGMP-MDNDIQLQSA-N
XLogP1.20
TPSA191.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity635

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54572630) is (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C1C(=C(N2[C@@H](S1)C(C2=O)NC(=O)C(Cl)Cl)C(=O)O)CSC3=NN=CS3.
What is the InChIKey of (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZYJVLXOSEHVGMP-MDNDIQLQSA-N. The full InChI is InChI=1S/C12H10Cl2N4O4S3/c13-7(14)8(19)16-5-9(20)18-6(11(21)22)4(1-23-10(5)18)2-24-12-17-15-3-25-12/h3,5,7,10H,1-2H2,(H,16,19)(H,21,22)/t5?,10-/m0/s1.
What are the key properties of (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 441.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54572630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).