sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C14H15N4NaO4S2 — CID 173338981

IUPACsodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C=O)s1.[H-].[Na+]
InChIInChI=1S/C14H14N4O4S2.Na.H/c1-6-15-16-14(24-6)23-4-8-2-7-3-17(5-19)11-9(7)18(12(11)20)10(8)13(21)22;;/h5,7,9,11H,2-4H2,1H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyWSIGSRXJQHKFPB-FPJGZEBKSA-N
MW390.42 g/mol
LogP-2.53
Rot. Bonds5

About sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338981) has the molecular formula C14H15N4NaO4S2 and a molecular weight of 390.42 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338981
Molecular FormulaC14H15N4NaO4S2
Molecular Weight390.42 g/mol
Exact Mass390.04
IUPAC Namesodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C=O)s1.[H-].[Na+]
InChIInChI=1S/C14H14N4O4S2.Na.H/c1-6-15-16-14(24-6)23-4-8-2-7-3-17(5-19)11-9(7)18(12(11)20)10(8)13(21)22;;/h5,7,9,11H,2-4H2,1H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyWSIGSRXJQHKFPB-FPJGZEBKSA-N
XLogP-2.53
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338981) is sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C=O)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is WSIGSRXJQHKFPB-FPJGZEBKSA-N. The full InChI is InChI=1S/C14H14N4O4S2.Na.H/c1-6-15-16-14(24-6)23-4-8-2-7-3-17(5-19)11-9(7)18(12(11)20)10(8)13(21)22;;/h5,7,9,11H,2-4H2,1H3,(H,21,22);;/q;+1;-1/t7-,9-,11+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 390.42 g/mol, XLogP of -2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-formyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).