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

C10H12N5NaO5S2 — CID 23697909

IUPACsodium (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
SMILESCn1nnnc1SC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H13N5O5S2.Na/c1-10(4-21-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)22(10,19)20;/h6-7H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t6-,7+,10+;/m1./s1
InChIKeyDXBHZWDASHLMQD-BFAMOKSNSA-M
MW369.36 g/mol
LogP-5.83
Rot. Bonds4

About 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

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 (PubChem CID 23697909) has the molecular formula C10H12N5NaO5S2 and a molecular weight of 369.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID23697909
Molecular FormulaC10H12N5NaO5S2
Molecular Weight369.36 g/mol
Exact Mass369.02
IUPAC Namesodium (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
SMILESCn1nnnc1SC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H13N5O5S2.Na/c1-10(4-21-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)22(10,19)20;/h6-7H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t6-,7+,10+;/m1./s1
InChIKeyDXBHZWDASHLMQD-BFAMOKSNSA-M
XLogP-5.83
TPSA138.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 5-5.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

sodium (2S,3R,5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67894361
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
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
sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23692469
3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 74079935
sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23671826
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430724
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
CID 23722491
1-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115648631
1-cyclohexyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115576378
(2S,3S,5S)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70430647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnnc1SC[C@@]1(C)[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-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DXBHZWDASHLMQD-BFAMOKSNSA-M. The full InChI is InChI=1S/C10H13N5O5S2.Na/c1-10(4-21-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)22(10,19)20;/h6-7H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t6-,7+,10+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 369.36 g/mol, XLogP of -5.83, 4 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-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23697909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).