sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride

C20H19N6NaO5S2 — CID 173338965

IUPACsodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride
SMILESCc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(C(N)=O)cc2)s1.[H-].[Na+]
InChIInChI=1S/C20H18N6O5S2.Na.H/c1-8-23-24-20(32-8)33-12-6-10-7-25(15-13(10)26(17(15)28)14(12)18(29)30)19(31)22-11-4-2-9(3-5-11)16(21)27;;/h2-5,10,13,15H,6-7H2,1H3,(H2,21,27)(H,22,31)(H,29,30);;/q;+1;-1/t10-,13-,15+;;/m1../s1
InChIKeyYGYVYFNHHQUUEH-YGBRUMIRSA-N
MW510.53 g/mol
LogP-1.40
Rot. Bonds5

About sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride

sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride (PubChem CID 173338965) has the molecular formula C20H19N6NaO5S2 and a molecular weight of 510.53 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride
PubChem CID173338965
Molecular FormulaC20H19N6NaO5S2
Molecular Weight510.53 g/mol
Exact Mass510.08
IUPAC Namesodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride
SMILESCc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(C(N)=O)cc2)s1.[H-].[Na+]
InChIInChI=1S/C20H18N6O5S2.Na.H/c1-8-23-24-20(32-8)33-12-6-10-7-25(15-13(10)26(17(15)28)14(12)18(29)30)19(31)22-11-4-2-9(3-5-11)16(21)27;;/h2-5,10,13,15H,6-7H2,1H3,(H2,21,27)(H,22,31)(H,29,30);;/q;+1;-1/t10-,13-,15+;;/m1../s1
InChIKeyYGYVYFNHHQUUEH-YGBRUMIRSA-N
XLogP-1.40
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride?
The IUPAC name of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride (CID 173338965) is sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride.
What is the SMILES notation for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride?
The canonical SMILES for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride is Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)Nc2ccc(C(N)=O)cc2)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride?
The InChIKey is YGYVYFNHHQUUEH-YGBRUMIRSA-N. The full InChI is InChI=1S/C20H18N6O5S2.Na.H/c1-8-23-24-20(32-8)33-12-6-10-7-25(15-13(10)26(17(15)28)14(12)18(29)30)19(31)22-11-4-2-9(3-5-11)16(21)27;;/h2-5,10,13,15H,6-7H2,1H3,(H2,21,27)(H,22,31)(H,29,30);;/q;+1;-1/t10-,13-,15+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride?
sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride has a molecular weight of 510.53 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)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;hydride is sourced from PubChem (CID 173338965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).