(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H14N6O5S2 — CID 70525671

IUPAC(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C(=O)O)n1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C12H14N6O5S2/c1-4(10(20)21)18-12(14-15-16-18)25-3-5-2-24-9-6(13)8(19)17(9)7(5)11(22)23/h4,6,9H,2-3,13H2,1H3,(H,20,21)(H,22,23)/t4?,6?,9-/m1/s1
InChIKeyLVPAFTIMGZDSBZ-NSXHSICASA-N
MW386.42 g/mol
LogP-1.01
Rot. Bonds6

About (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70525671) has the molecular formula C12H14N6O5S2 and a molecular weight of 386.42 g/mol. Its IUPAC name is (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70525671
Molecular FormulaC12H14N6O5S2
Molecular Weight386.42 g/mol
Exact Mass386.05
IUPAC Name(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C(=O)O)n1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C12H14N6O5S2/c1-4(10(20)21)18-12(14-15-16-18)25-3-5-2-24-9-6(13)8(19)17(9)7(5)11(22)23/h4,6,9H,2-3,13H2,1H3,(H,20,21)(H,22,23)/t4?,6?,9-/m1/s1
InChIKeyLVPAFTIMGZDSBZ-NSXHSICASA-N
XLogP-1.01
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-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

(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70453504
(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12851085
(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587309
(6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139720234
(7R)-7-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10640988
(6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54466256
(6R,7R)-7-amino-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13376571
(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,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(6S)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827600
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70525671) is (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C(=O)O)n1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.
What is the InChIKey of (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LVPAFTIMGZDSBZ-NSXHSICASA-N. The full InChI is InChI=1S/C12H14N6O5S2/c1-4(10(20)21)18-12(14-15-16-18)25-3-5-2-24-9-6(13)8(19)17(9)7(5)11(22)23/h4,6,9H,2-3,13H2,1H3,(H,20,21)(H,22,23)/t4?,6?,9-/m1/s1.
What are the key properties of (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 386.42 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70525671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).