sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H14N5NaO5S2 — CID 23697911

IUPACsodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(CSc2nnnn2-c2ccccc2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C15H15N5O5S2.Na/c1-15(12(13(22)23)19-10(21)7-11(19)27(15,24)25)8-26-14-16-17-18-20(14)9-5-3-2-4-6-9;/h2-6,11-12H,7-8H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,15+;/m1./s1
InChIKeyYPZZJNCMQWHGBC-LJZXGAKHSA-M
MW431.43 g/mol
LogP-4.38
Rot. Bonds5

About sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23697911) has the molecular formula C15H14N5NaO5S2 and a molecular weight of 431.43 g/mol. Its IUPAC name is sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23697911
Molecular FormulaC15H14N5NaO5S2
Molecular Weight431.43 g/mol
Exact Mass431.03
IUPAC Namesodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(CSc2nnnn2-c2ccccc2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C15H15N5O5S2.Na/c1-15(12(13(22)23)19-10(21)7-11(19)27(15,24)25)8-26-14-16-17-18-20(14)9-5-3-2-4-6-9;/h2-6,11-12H,7-8H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,15+;/m1./s1
InChIKeyYPZZJNCMQWHGBC-LJZXGAKHSA-M
XLogP-4.38
TPSA138.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 5-4.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

sodium (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697909
disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70471506
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23199823
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219
tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
CID 67445741

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23697911) is sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(CSc2nnnn2-c2ccccc2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YPZZJNCMQWHGBC-LJZXGAKHSA-M. The full InChI is InChI=1S/C15H15N5O5S2.Na/c1-15(12(13(22)23)19-10(21)7-11(19)27(15,24)25)8-26-14-16-17-18-20(14)9-5-3-2-4-6-9;/h2-6,11-12H,7-8H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,15+;/m1./s1.
What are the key properties of sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 431.43 g/mol, XLogP of -4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).