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

C14H16N5NaO4S2 — CID 173338877

IUPACsodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C14H15N5O4S2.Na.H/c1-5(20)18-3-6-2-7(4-24-14-17-16-13(15)25-14)9(12(22)23)19-8(6)10(18)11(19)21;;/h6,8,10H,2-4H2,1H3,(H2,15,16)(H,22,23);;/q;+1;-1/t6-,8-,10+;;/m1../s1
InChIKeyIOJCCDKWBFTTIY-HUTOYKSTSA-N
MW405.44 g/mol
LogP-2.87
Rot. Bonds4

About sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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 173338877) has the molecular formula C14H16N5NaO4S2 and a molecular weight of 405.44 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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 CID173338877
Molecular FormulaC14H16N5NaO4S2
Molecular Weight405.44 g/mol
Exact Mass405.05
IUPAC Namesodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2CC(CSc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C14H15N5O4S2.Na.H/c1-5(20)18-3-6-2-7(4-24-14-17-16-13(15)25-14)9(12(22)23)19-8(6)10(18)11(19)21;;/h6,8,10H,2-4H2,1H3,(H2,15,16)(H,22,23);;/q;+1;-1/t6-,8-,10+;;/m1../s1
InChIKeyIOJCCDKWBFTTIY-HUTOYKSTSA-N
XLogP-2.87
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 5-2.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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 173338877) is sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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 CC(=O)N1C[C@H]2CC(CSc3nnc(N)s3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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 IOJCCDKWBFTTIY-HUTOYKSTSA-N. The full InChI is InChI=1S/C14H15N5O4S2.Na.H/c1-5(20)18-3-6-2-7(4-24-14-17-16-13(15)25-14)9(12(22)23)19-8(6)10(18)11(19)21;;/h6,8,10H,2-4H2,1H3,(H2,15,16)(H,22,23);;/q;+1;-1/t6-,8-,10+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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-acetyl-8-[(5-amino-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 405.44 g/mol, XLogP of -2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-acetyl-8-[(5-amino-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 173338877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).