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

C17H16N6O4S2 — CID 70533406

IUPAC(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)CS[C@H]12
InChIInChI=1S/C17H16N6O4S2/c24-12(6-22-9-18-20-21-22)19-13-15(25)23-14(17(26)27)10(8-29-16(13)23)7-28-11-4-2-1-3-5-11/h1-5,9,13,16H,6-8H2,(H,19,24)(H,26,27)/t13?,16-/m1/s1
InChIKeyUASLDLYQILCPEE-FQNRMIAFSA-N
MW432.49 g/mol
LogP0.20
Rot. Bonds7

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

(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70533406) has the molecular formula C17H16N6O4S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70533406
Molecular FormulaC17H16N6O4S2
Molecular Weight432.49 g/mol
Exact Mass432.07
IUPAC Name(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)CS[C@H]12
InChIInChI=1S/C17H16N6O4S2/c24-12(6-22-9-18-20-21-22)19-13-15(25)23-14(17(26)27)10(8-29-16(13)23)7-28-11-4-2-1-3-5-11/h1-5,9,13,16H,6-8H2,(H,19,24)(H,26,27)/t13?,16-/m1/s1
InChIKeyUASLDLYQILCPEE-FQNRMIAFSA-N
XLogP0.20
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-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,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21124878
sodium (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23620088
(6R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70568197
CID 162394266
CID 162394266
(6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54048661
8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21315089
(6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70619510
(6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54190857
(7R)-8-oxo-3-(phenylsulfanylmethyl)-7-[(2-pyridin-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 169116427
sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23711851
sodium (6R,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131706465
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 641385

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70533406) is (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3ccccc3)CS[C@H]12.
What is the InChIKey of (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UASLDLYQILCPEE-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H16N6O4S2/c24-12(6-22-9-18-20-21-22)19-13-15(25)23-14(17(26)27)10(8-29-16(13)23)7-28-11-4-2-1-3-5-11/h1-5,9,13,16H,6-8H2,(H,19,24)(H,26,27)/t13?,16-/m1/s1.
What are the key properties of (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 432.49 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70533406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).