sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C11H11N6NaO4S — CID 67770071

IUPACsodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H]3NCOC1[C@H]32.[Na+]
InChIInChI=1S/C11H12N6O4S.Na/c1-16-11(13-14-15-16)22-2-4-6(10(19)20)17-7-5(9(17)18)12-3-21-8(4)7;/h5,7-8,12H,2-3H2,1H3,(H,19,20);/q;+1/p-1/t5-,7-,8?;/m0./s1
InChIKeyFQLPDAAZDITXGO-URSNVMSRSA-M
MW346.30 g/mol
LogP-6.15
Rot. Bonds4

About sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67770071) has the molecular formula C11H11N6NaO4S and a molecular weight of 346.30 g/mol. Its IUPAC name is sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67770071
Molecular FormulaC11H11N6NaO4S
Molecular Weight346.30 g/mol
Exact Mass346.05
IUPAC Namesodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H]3NCOC1[C@H]32.[Na+]
InChIInChI=1S/C11H12N6O4S.Na/c1-16-11(13-14-15-16)22-2-4-6(10(19)20)17-7-5(9(17)18)12-3-21-8(4)7;/h5,7-8,12H,2-3H2,1H3,(H,19,20);/q;+1/p-1/t5-,7-,8?;/m0./s1
InChIKeyFQLPDAAZDITXGO-URSNVMSRSA-M
XLogP-6.15
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 5-6.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate with MolForge

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Related Compounds

(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769371
sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505182
sodium (4S,6S)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505184
sodium (6R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70591752
sodium (6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23702658
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
lithium (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90669796
sodium (6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90672874
sodium (6R)-7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88782497
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
sodium (6R)-7-[[2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159061417
disodium;(6R,7R)-7-[[(2S)-2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71608281

Frequently Asked Questions

What is the IUPAC name of sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67770071) is sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H]3NCOC1[C@H]32.[Na+].
What is the InChIKey of sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is FQLPDAAZDITXGO-URSNVMSRSA-M. The full InChI is InChI=1S/C11H12N6O4S.Na/c1-16-11(13-14-15-16)22-2-4-6(10(19)20)17-7-5(9(17)18)12-3-21-8(4)7;/h5,7-8,12H,2-3H2,1H3,(H,19,20);/q;+1/p-1/t5-,7-,8?;/m0./s1.
What are the key properties of sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 346.30 g/mol, XLogP of -6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10S)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67770071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).