sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H20N5NaO4S2 — CID 131724312

IUPACsodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(SCC/N=C/N)c4s3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H21N5O4S2.Na/c1-8-11(14(18(26)27)23-13(8)12(9(2)24)16(23)25)10-5-22-7-21-15(17(22)29-10)28-4-3-20-6-19;/h5-9,12-13,24H,3-4H2,1-2H3,(H2,19,20)(H,26,27);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1
InChIKeyTUMHLTWRMKTKBY-DSAGITPLSA-M
MW457.51 g/mol
LogP-3.20
Rot. Bonds7

About sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131724312) has the molecular formula C18H20N5NaO4S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID131724312
Molecular FormulaC18H20N5NaO4S2
Molecular Weight457.51 g/mol
Exact Mass457.09
IUPAC Namesodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(SCC/N=C/N)c4s3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H21N5O4S2.Na/c1-8-11(14(18(26)27)23-13(8)12(9(2)24)16(23)25)10-5-22-7-21-15(17(22)29-10)28-4-3-20-6-19;/h5-9,12-13,24H,3-4H2,1-2H3,(H2,19,20)(H,26,27);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1
InChIKeyTUMHLTWRMKTKBY-DSAGITPLSA-M
XLogP-3.20
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-propanoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23698547
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(2,2,2-trifluoroacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23698551
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612241
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131725005
benzoyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388013
2-benzoyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90951423
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91562436
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90946805
[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388003
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-pyridin-4-ylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612245
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(6-methylpyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802772
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyrimidine-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802779

Frequently Asked Questions

What is the IUPAC name of sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131724312) is sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(SCC/N=C/N)c4s3)[C@H](C)[C@H]12.[Na+].
What is the InChIKey of sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is TUMHLTWRMKTKBY-DSAGITPLSA-M. The full InChI is InChI=1S/C18H21N5O4S2.Na/c1-8-11(14(18(26)27)23-13(8)12(9(2)24)16(23)25)10-5-22-7-21-15(17(22)29-10)28-4-3-20-6-19;/h5-9,12-13,24H,3-4H2,1-2H3,(H2,19,20)(H,26,27);/q;+1/p-1/t8-,9+,12+,13+;/m0./s1.
What are the key properties of sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 457.51 g/mol, XLogP of -3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S,5R,6S)-3-[7-[2-(aminomethylideneamino)ethylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131724312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).