(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H11N5O3S3 — CID 70604721

IUPAC(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CSc3n[nH][nH]c3=S)CS[C@H]12
InChIInChI=1S/C10H11N5O3S3/c11-4-8(16)15-5(10(17)18)3(2-21-9(4)15)1-20-7-6(19)12-14-13-7/h4,9H,1-2,11H2,(H,17,18)(H2,12,13,14,19)/t4?,9-/m1/s1
InChIKeyAJWAJDTWPTZARD-KISVTORNSA-N
MW345.43 g/mol
LogP0.14
Rot. Bonds4

About (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70604721) has the molecular formula C10H11N5O3S3 and a molecular weight of 345.43 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70604721
Molecular FormulaC10H11N5O3S3
Molecular Weight345.43 g/mol
Exact Mass345.00
IUPAC Name(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CSc3n[nH][nH]c3=S)CS[C@H]12
InChIInChI=1S/C10H11N5O3S3/c11-4-8(16)15-5(10(17)18)3(2-21-9(4)15)1-20-7-6(19)12-14-13-7/h4,9H,1-2,11H2,(H,17,18)(H2,12,13,14,19)/t4?,9-/m1/s1
InChIKeyAJWAJDTWPTZARD-KISVTORNSA-N
XLogP0.14
TPSA128.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(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
(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
(6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794073
(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
(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589335
(6S)-7-amino-3-[(4-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;hydrochloride
CID 70559828
(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)-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
(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-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7038182
(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70606093

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70604721) is (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3n[nH][nH]c3=S)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AJWAJDTWPTZARD-KISVTORNSA-N. The full InChI is InChI=1S/C10H11N5O3S3/c11-4-8(16)15-5(10(17)18)3(2-21-9(4)15)1-20-7-6(19)12-14-13-7/h4,9H,1-2,11H2,(H,17,18)(H2,12,13,14,19)/t4?,9-/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 345.43 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70604721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).