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

C19H18N5NaO5S2 — CID 173338833

IUPACsodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(O)cc2)s1.[H-].[Na+]
InChIInChI=1S/C19H17N5O5S2.Na.H/c1-8-21-22-19(30-8)31-12-6-9-7-23(18(29)20-10-2-4-11(25)5-3-10)15-13(9)24(16(15)26)14(12)17(27)28;;/h2-5,9,13,15,25H,6-7H2,1H3,(H,20,29)(H,27,28);;/q;+1;-1/t9-,13-,15+;;/m1../s1
InChIKeyYXXOAFDVGXOJGS-BBWQCOCQSA-N
MW483.51 g/mol
LogP-0.80
Rot. Bonds4

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

sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173338833) has the molecular formula C19H18N5NaO5S2 and a molecular weight of 483.51 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173338833
Molecular FormulaC19H18N5NaO5S2
Molecular Weight483.51 g/mol
Exact Mass483.06
IUPAC Namesodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(O)cc2)s1.[H-].[Na+]
InChIInChI=1S/C19H17N5O5S2.Na.H/c1-8-21-22-19(30-8)31-12-6-9-7-23(18(29)20-10-2-4-11(25)5-3-10)15-13(9)24(16(15)26)14(12)17(27)28;;/h2-5,9,13,15,25H,6-7H2,1H3,(H,20,29)(H,27,28);;/q;+1;-1/t9-,13-,15+;;/m1../s1
InChIKeyYXXOAFDVGXOJGS-BBWQCOCQSA-N
XLogP-0.80
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173338833) is sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(O)cc2)s1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is YXXOAFDVGXOJGS-BBWQCOCQSA-N. The full InChI is InChI=1S/C19H17N5O5S2.Na.H/c1-8-21-22-19(30-8)31-12-6-9-7-23(18(29)20-10-2-4-11(25)5-3-10)15-13(9)24(16(15)26)14(12)17(27)28;;/h2-5,9,13,15,25H,6-7H2,1H3,(H,20,29)(H,27,28);;/q;+1;-1/t9-,13-,15+;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).