(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N4O6S2 — CID 88820605

IUPAC(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cc2ncc[nH]2)C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS[C@H]21
InChIInChI=1S/C21H20N4O6S2/c1-31-21(24-15(26)9-14-22-7-8-23-14)19(30)25-16(17(27)28)13(11-33-20(21)25)10-32-18(29)12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,26)(H,27,28)/t20-,21?/m0/s1
InChIKeyKGSNQYSKGMRYCL-BGERDNNASA-N
MW488.55 g/mol
LogP1.24
Rot. Bonds8

About (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88820605) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88820605
Molecular FormulaC21H20N4O6S2
Molecular Weight488.55 g/mol
Exact Mass488.08
IUPAC Name(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cc2ncc[nH]2)C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS[C@H]21
InChIInChI=1S/C21H20N4O6S2/c1-31-21(24-15(26)9-14-22-7-8-23-14)19(30)25-16(17(27)28)13(11-33-20(21)25)10-32-18(29)12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,26)(H,27,28)/t20-,21?/m0/s1
InChIKeyKGSNQYSKGMRYCL-BGERDNNASA-N
XLogP1.24
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 141242706
(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70571603
(6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70595781
(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584162
(6R,7S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70590468
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70634448
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenyl-2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778459
(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57014373
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88820605) is (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)Cc2ncc[nH]2)C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS[C@H]21.
What is the InChIKey of (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KGSNQYSKGMRYCL-BGERDNNASA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-31-21(24-15(26)9-14-22-7-8-23-14)19(30)25-16(17(27)28)13(11-33-20(21)25)10-32-18(29)12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,26)(H,27,28)/t20-,21?/m0/s1.
What are the key properties of (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88820605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).