(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21N3O9S2 — CID 70542412

IUPAC(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S/C1=C\O
InChIInChI=1S/C24H21N3O9S2/c1-13(29)35-12-17-18(10-28)38-23-20(25-19(30)9-16-3-2-8-37-16)22(31)26(23)21(17)24(32)36-11-14-4-6-15(7-5-14)27(33)34/h2-8,10,20,23,28H,9,11-12H2,1H3,(H,25,30)/b18-10-/t20?,23-/m1/s1
InChIKeyRBGXSMKRZSTRDN-CTIZZNRCSA-N
MW559.58 g/mol
LogP2.56
Rot. Bonds9

About (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70542412) has the molecular formula C24H21N3O9S2 and a molecular weight of 559.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70542412
Molecular FormulaC24H21N3O9S2
Molecular Weight559.58 g/mol
Exact Mass559.07
IUPAC Name(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S/C1=C\O
InChIInChI=1S/C24H21N3O9S2/c1-13(29)35-12-17-18(10-28)38-23-20(25-19(30)9-16-3-2-8-37-16)22(31)26(23)21(17)24(32)36-11-14-4-6-15(7-5-14)27(33)34/h2-8,10,20,23,28H,9,11-12H2,1H3,(H,25,30)/b18-10-/t20?,23-/m1/s1
InChIKeyRBGXSMKRZSTRDN-CTIZZNRCSA-N
XLogP2.56
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54548276
(4-nitrophenyl)methyl (6R,7R)-3-chloro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12918654
(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150533723
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-6-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70620324
(4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714475
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70577309
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54381340
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(4-nitrophenyl)methyl (6R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88824018
(4-nitrophenyl)methyl (6S)-4-(2-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54204465

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70542412) is (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S/C1=C\O.
What is the InChIKey of (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RBGXSMKRZSTRDN-CTIZZNRCSA-N. The full InChI is InChI=1S/C24H21N3O9S2/c1-13(29)35-12-17-18(10-28)38-23-20(25-19(30)9-16-3-2-8-37-16)22(31)26(23)21(17)24(32)36-11-14-4-6-15(7-5-14)27(33)34/h2-8,10,20,23,28H,9,11-12H2,1H3,(H,25,30)/b18-10-/t20?,23-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 559.58 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).