(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

C17H15Cl2N3O5S2 — CID 22809317

IUPAC(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
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=S)Cc3cc(Cl)ccc3Cl)[C@@H]2SC1
InChIInChI=1S/C17H15Cl2N3O5S2/c18-9-1-2-10(19)7(3-9)4-11(28)21-12-14(23)22-13(16(24)25)8(5-27-17(20)26)6-29-15(12)22/h1-3,12,15H,4-6H2,(H2,20,26)(H,21,28)(H,24,25)/t12?,15-/m0/s1
InChIKeyBZEZOEHPIOPEHU-CVRLYYSRSA-N
MW476.36 g/mol
LogP2.17
Rot. Bonds6

About (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

(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 (PubChem CID 22809317) has the molecular formula C17H15Cl2N3O5S2 and a molecular weight of 476.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22809317
Molecular FormulaC17H15Cl2N3O5S2
Molecular Weight476.36 g/mol
Exact Mass474.98
IUPAC Name(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
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=S)Cc3cc(Cl)ccc3Cl)[C@@H]2SC1
InChIInChI=1S/C17H15Cl2N3O5S2/c18-9-1-2-10(19)7(3-9)4-11(28)21-12-14(23)22-13(16(24)25)8(5-27-17(20)26)6-29-15(12)22/h1-3,12,15H,4-6H2,(H2,20,26)(H,21,28)(H,24,25)/t12?,15-/m0/s1
InChIKeyBZEZOEHPIOPEHU-CVRLYYSRSA-N
XLogP2.17
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=S)Cc3cc(Cl)ccc3Cl)[C@@H]2SC1.
What is the InChIKey of (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?
The InChIKey is BZEZOEHPIOPEHU-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S2/c18-9-1-2-10(19)7(3-9)4-11(28)21-12-14(23)22-13(16(24)25)8(5-27-17(20)26)6-29-15(12)22/h1-3,12,15H,4-6H2,(H2,20,26)(H,21,28)(H,24,25)/t12?,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22809317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).