[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C16H18N4O5S3 — CID 67943293

IUPAC[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNC1C(=O)N2C(OC(=O)O)=C(CSc3scnc3C(=O)N3CCCC3)CS[C@@H]12
InChIInChI=1S/C16H18N4O5S3/c17-9-11(21)20-13(25-16(23)24)8(5-26-14(9)20)6-27-15-10(18-7-28-15)12(22)19-3-1-2-4-19/h7,9,14H,1-6,17H2,(H,23,24)/t9?,14-/m0/s1
InChIKeyLQBWJWXCABLUAI-RJSPSEDBSA-N
MW442.54 g/mol
LogP1.62
Rot. Bonds5

About [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 67943293) has the molecular formula C16H18N4O5S3 and a molecular weight of 442.54 g/mol. Its IUPAC name is [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
PubChem CID67943293
Molecular FormulaC16H18N4O5S3
Molecular Weight442.54 g/mol
Exact Mass442.04
IUPAC Name[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNC1C(=O)N2C(OC(=O)O)=C(CSc3scnc3C(=O)N3CCCC3)CS[C@@H]12
InChIInChI=1S/C16H18N4O5S3/c17-9-11(21)20-13(25-16(23)24)8(5-26-14(9)20)6-27-15-10(18-7-28-15)12(22)19-3-1-2-4-19/h7,9,14H,1-6,17H2,(H,23,24)/t9?,14-/m0/s1
InChIKeyLQBWJWXCABLUAI-RJSPSEDBSA-N
XLogP1.62
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67895271
[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70577510
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70528299
methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate
CID 88525407
[(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70513027
[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67896700
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67878727
(6R)-7-amino-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67887386
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70530302
(6R)-7-amino-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616432

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 67943293) is [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is NC1C(=O)N2C(OC(=O)O)=C(CSc3scnc3C(=O)N3CCCC3)CS[C@@H]12.
What is the InChIKey of [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The InChIKey is LQBWJWXCABLUAI-RJSPSEDBSA-N. The full InChI is InChI=1S/C16H18N4O5S3/c17-9-11(21)20-13(25-16(23)24)8(5-26-14(9)20)6-27-15-10(18-7-28-15)12(22)19-3-1-2-4-19/h7,9,14H,1-6,17H2,(H,23,24)/t9?,14-/m0/s1.
What are the key properties of [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 442.54 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67943293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).