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

C20H21ClN6O8S — CID 153349456

IUPAC(2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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)/C(=N\O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C20H21ClN6O8S/c1-8-7-25(20(34)26(8)18-16(19(32)33)36-12-6-11(29)27(12)18)23-5-4-22-17(31)14(24-35)9-2-3-10(28)15(30)13(9)21/h2-3,5,8,12,16,18,28,30,35H,4,6-7H2,1H3,(H,22,31)(H,32,33)/b23-5+,24-14-/t8?,12?,16?,18-/m0/s1
InChIKeyWMCRTMJCUDGLHN-XEIXLORMSA-N
MW540.94 g/mol
LogP0.24
Rot. Bonds7

About (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349456) has the molecular formula C20H21ClN6O8S and a molecular weight of 540.94 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID153349456
Molecular FormulaC20H21ClN6O8S
Molecular Weight540.94 g/mol
Exact Mass540.08
IUPAC Name(2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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)/C(=N\O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@@H]1C(C(=O)O)SC2CC(=O)N21
InChIInChI=1S/C20H21ClN6O8S/c1-8-7-25(20(34)26(8)18-16(19(32)33)36-12-6-11(29)27(12)18)23-5-4-22-17(31)14(24-35)9-2-3-10(28)15(30)13(9)21/h2-3,5,8,12,16,18,28,30,35H,4,6-7H2,1H3,(H,22,31)(H,32,33)/b23-5+,24-14-/t8?,12?,16?,18-/m0/s1
InChIKeyWMCRTMJCUDGLHN-XEIXLORMSA-N
XLogP0.24
TPSA195.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.94
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349456) is (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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)/C(=N\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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]ethylideneamino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is WMCRTMJCUDGLHN-XEIXLORMSA-N. The full InChI is InChI=1S/C20H21ClN6O8S/c1-8-7-25(20(34)26(8)18-16(19(32)33)36-12-6-11(29)27(12)18)23-5-4-22-17(31)14(24-35)9-2-3-10(28)15(30)13(9)21/h2-3,5,8,12,16,18,28,30,35H,4,6-7H2,1H3,(H,22,31)(H,32,33)/b23-5+,24-14-/t8?,12?,16?,18-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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 540.94 g/mol, XLogP of 0.24, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-2-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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 153349456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).