(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C19H20ClN5O7S — CID 153349480

IUPAC(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC1CN(/N=C/CNC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C19H20ClN5O7S/c1-8-7-23(22-5-4-21-16(29)9-2-3-10(26)14(28)13(9)20)19(32)24(8)17-15(18(30)31)33-12-6-11(27)25(12)17/h2-3,5,8,12,15,17,26,28H,4,6-7H2,1H3,(H,21,29)(H,30,31)/b22-5+/t8?,12?,15?,17-/m0/s1
InChIKeyMMJZTAJMKPQBHP-HZZVEPDUSA-N
MW497.92 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349480) has the molecular formula C19H20ClN5O7S and a molecular weight of 497.92 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID153349480
Molecular FormulaC19H20ClN5O7S
Molecular Weight497.92 g/mol
Exact Mass497.08
IUPAC Name(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC1CN(/N=C/CNC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C19H20ClN5O7S/c1-8-7-23(22-5-4-21-16(29)9-2-3-10(26)14(28)13(9)20)19(32)24(8)17-15(18(30)31)33-12-6-11(27)25(12)17/h2-3,5,8,12,15,17,26,28H,4,6-7H2,1H3,(H,21,29)(H,30,31)/b22-5+/t8?,12?,15?,17-/m0/s1
InChIKeyMMJZTAJMKPQBHP-HZZVEPDUSA-N
XLogP0.68
TPSA163.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349480) is (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC1CN(/N=C/CNC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21.
What is the InChIKey of (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is MMJZTAJMKPQBHP-HZZVEPDUSA-N. The full InChI is InChI=1S/C19H20ClN5O7S/c1-8-7-23(22-5-4-21-16(29)9-2-3-10(26)14(28)13(9)20)19(32)24(8)17-15(18(30)31)33-12-6-11(27)25(12)17/h2-3,5,8,12,15,17,26,28H,4,6-7H2,1H3,(H,21,29)(H,30,31)/b22-5+/t8?,12?,15?,17-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 497.92 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).