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

C20H21ClN6O8S — CID 153349499

IUPAC3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(/C=N/N1CCN(C2(C(=O)O)CN3C(=O)CC3S2)C1=O)NCCNC(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C20H21ClN6O8S/c21-15-10(1-2-11(28)16(15)31)17(32)23-4-3-22-12(29)8-24-27-6-5-26(19(27)35)20(18(33)34)9-25-13(30)7-14(25)36-20/h1-2,8,14,28,31H,3-7,9H2,(H,22,29)(H,23,32)(H,33,34)/b24-8+
InChIKeyHUKXJPKQJHNXCC-KTZMUZOWSA-N
MW540.94 g/mol
LogP-0.59
Rot. Bonds8

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

3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349499) has the molecular formula C20H21ClN6O8S and a molecular weight of 540.94 g/mol. Its IUPAC name is 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID153349499
Molecular FormulaC20H21ClN6O8S
Molecular Weight540.94 g/mol
Exact Mass540.08
IUPAC Name3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(/C=N/N1CCN(C2(C(=O)O)CN3C(=O)CC3S2)C1=O)NCCNC(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C20H21ClN6O8S/c21-15-10(1-2-11(28)16(15)31)17(32)23-4-3-22-12(29)8-24-27-6-5-26(19(27)35)20(18(33)34)9-25-13(30)7-14(25)36-20/h1-2,8,14,28,31H,3-7,9H2,(H,22,29)(H,23,32)(H,33,34)/b24-8+
InChIKeyHUKXJPKQJHNXCC-KTZMUZOWSA-N
XLogP-0.59
TPSA192.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.94
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349499) is 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is O=C(/C=N/N1CCN(C2(C(=O)O)CN3C(=O)CC3S2)C1=O)NCCNC(=O)c1ccc(O)c(O)c1Cl.
What is the InChIKey of 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is HUKXJPKQJHNXCC-KTZMUZOWSA-N. The full InChI is InChI=1S/C20H21ClN6O8S/c21-15-10(1-2-11(28)16(15)31)17(32)23-4-3-22-12(29)8-24-27-6-5-26(19(27)35)20(18(33)34)9-25-13(30)7-14(25)36-20/h1-2,8,14,28,31H,3-7,9H2,(H,22,29)(H,23,32)(H,33,34)/b24-8+.
What are the key properties of 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-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 -0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-[2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylamino]-2-oxoethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).