(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C11H12N6O4S — CID 70527401

IUPAC(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C11H12N6O4S/c1-5-6(11(20)21)2-17-9(19)8(10(17)22-5)13-7(18)3-16-4-12-14-15-16/h2,4-5,8,10H,3H2,1H3,(H,13,18)(H,20,21)/t5?,8?,10-/m1/s1
InChIKeyBXWSWFGBKLIWSL-UNMJTNCTSA-N
MW324.32 g/mol
LogP-1.57
Rot. Bonds4

About (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70527401) has the molecular formula C11H12N6O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70527401
Molecular FormulaC11H12N6O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C=C1C(=O)O
InChIInChI=1S/C11H12N6O4S/c1-5-6(11(20)21)2-17-9(19)8(10(17)22-5)13-7(18)3-16-4-12-14-15-16/h2,4-5,8,10H,3H2,1H3,(H,13,18)(H,20,21)/t5?,8?,10-/m1/s1
InChIKeyBXWSWFGBKLIWSL-UNMJTNCTSA-N
XLogP-1.57
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

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Related Compounds

(6R)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70528336
sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141474974
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173428981
N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide
CID 129010480
(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
N-ethyl-2-(tetrazol-1-yl)acetamide
CID 130679342
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70533653
(6R)-7-[[2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 173403218
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
(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
CID 162394266
CID 162394266
N-[4-(methylamino)cyclohexyl]-2-(tetrazol-1-yl)acetamide
CID 79111193

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70527401) is (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC1S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is BXWSWFGBKLIWSL-UNMJTNCTSA-N. The full InChI is InChI=1S/C11H12N6O4S/c1-5-6(11(20)21)2-17-9(19)8(10(17)22-5)13-7(18)3-16-4-12-14-15-16/h2,4-5,8,10H,3H2,1H3,(H,13,18)(H,20,21)/t5?,8?,10-/m1/s1.
What are the key properties of (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of -1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70527401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).