(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12Cl2IN2O3S2- — CID 86749943

IUPAC(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(CI)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C16H13Cl2IN2O3S2/c17-9-1-2-10(18)7(3-9)4-11(25)20-12-14(22)21-13(16(23)24)8(5-19)6-26-15(12)21/h1-3,12,15H,4-6H2,(H,20,25)(H,23,24)/p-1/t12-,15-/m1/s1
InChIKeyZGYIXSCXBQBCCI-IUODEOHRSA-M
MW542.23 g/mol
LogP2.18
Rot. Bonds5

About (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 86749943) has the molecular formula C16H12Cl2IN2O3S2- and a molecular weight of 542.23 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID86749943
Molecular FormulaC16H12Cl2IN2O3S2-
Molecular Weight542.23 g/mol
Exact Mass540.87
IUPAC Name(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(CI)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C16H13Cl2IN2O3S2/c17-9-1-2-10(18)7(3-9)4-11(25)20-12-14(22)21-13(16(23)24)8(5-19)6-26-15(12)21/h1-3,12,15H,4-6H2,(H,20,25)(H,23,24)/p-1/t12-,15-/m1/s1
InChIKeyZGYIXSCXBQBCCI-IUODEOHRSA-M
XLogP2.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Cephachlomezine
CID 193012
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3-chloro-4-fluorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800027
(6R)-trans-3-chloromethyl-7-[(2,5-dichlorophenyl)thioacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21969808
2,2,2-trichloroethyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798635
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800024
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800026
(6S)-3-(carbamoyloxymethyl)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809317
(6S,7R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53784610
(6S)-3-(cyclohexyloxycarbonylamino)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53800276
(6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 53827767
(6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(methylsulfanylcarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53870255
(6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-[(5,6-dioxo-4-propan-2-yl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53895618

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 86749943) is (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=C(CI)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12.
What is the InChIKey of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZGYIXSCXBQBCCI-IUODEOHRSA-M. The full InChI is InChI=1S/C16H13Cl2IN2O3S2/c17-9-1-2-10(18)7(3-9)4-11(25)20-12-14(22)21-13(16(23)24)8(5-19)6-26-15(12)21/h1-3,12,15H,4-6H2,(H,20,25)(H,23,24)/p-1/t12-,15-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 86749943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).