(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H16N4O8S2 — CID 88765783

IUPAC(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc([N+](=O)[O-])s3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C19H16N4O8S2/c1-8(24)13-14-11(6-9-2-4-10(5-3-9)22(28)29)16(15(18(26)27)21(14)17(13)25)33-19-20-7-12(32-19)23(30)31/h2-5,7-8,11,13-14,24H,6H2,1H3,(H,26,27)/t8-,11?,13-,14-/m0/s1
InChIKeyJQPKETGBRGNBHJ-ASLIMQLRSA-N
MW492.49 g/mol
LogP2.43
Rot. Bonds8

About (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88765783) has the molecular formula C19H16N4O8S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88765783
Molecular FormulaC19H16N4O8S2
Molecular Weight492.49 g/mol
Exact Mass492.04
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc([N+](=O)[O-])s3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C19H16N4O8S2/c1-8(24)13-14-11(6-9-2-4-10(5-3-9)22(28)29)16(15(18(26)27)21(14)17(13)25)33-19-20-7-12(32-19)23(30)31/h2-5,7-8,11,13-14,24H,6H2,1H3,(H,26,27)/t8-,11?,13-,14-/m0/s1
InChIKeyJQPKETGBRGNBHJ-ASLIMQLRSA-N
XLogP2.43
TPSA177.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

(5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428947
(5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428859
(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154310008
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56976747
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90180933
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70003877
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428887
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10027858
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88765783) is (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc([N+](=O)[O-])s3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JQPKETGBRGNBHJ-ASLIMQLRSA-N. The full InChI is InChI=1S/C19H16N4O8S2/c1-8(24)13-14-11(6-9-2-4-10(5-3-9)22(28)29)16(15(18(26)27)21(14)17(13)25)33-19-20-7-12(32-19)23(30)31/h2-5,7-8,11,13-14,24H,6H2,1H3,(H,26,27)/t8-,11?,13-,14-/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88765783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).