benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19N5O3S2 — CID 154414476

IUPACbenzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C22H19N5O3S2/c1-26-22(23-24-25-26)32-16-13-31-18-12-17(28)27(18)19(16)21(29)30-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,20H,12-13H2,1H3/t18-/m1/s1
InChIKeyYRGQSTIWNKALOB-GOSISDBHSA-N
MW465.56 g/mol
LogP3.15
Rot. Bonds6

About benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154414476) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154414476
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Namebenzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C22H19N5O3S2/c1-26-22(23-24-25-26)32-16-13-31-18-12-17(28)27(18)19(16)21(29)30-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,20H,12-13H2,1H3/t18-/m1/s1
InChIKeyYRGQSTIWNKALOB-GOSISDBHSA-N
XLogP3.15
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

[2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54194203
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101033642
2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid
CID 70265847
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135056361
benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711762
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54317128
benzhydryl (6R)-4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88609859

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154414476) is benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1.
What is the InChIKey of benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YRGQSTIWNKALOB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-26-22(23-24-25-26)32-16-13-31-18-12-17(28)27(18)19(16)21(29)30-20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,20H,12-13H2,1H3/t18-/m1/s1.
What are the key properties of benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154414476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).