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

C18H15N6NaO6S2 — CID 67769191

IUPACsodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2OCN4C(=O)Nc2ccc(O)cc2)s1.[Na+]
InChIInChI=1S/C18H16N6O6S2.Na/c19-16-21-22-18(32-16)31-5-9-10(15(27)28)24-11-12(14(24)26)23(6-30-13(9)11)17(29)20-7-1-3-8(25)4-2-7;/h1-4,11-13,25H,5-6H2,(H2,19,21)(H,20,29)(H,27,28);/q;+1/p-1/t11-,12-,13?;/m0./s1
InChIKeyWUZNLIPOHXDLHQ-TVPPKBNJSA-M
MW498.48 g/mol
LogP-3.59
Rot. Bonds5

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

sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67769191) has the molecular formula C18H15N6NaO6S2 and a molecular weight of 498.48 g/mol. Its IUPAC name is sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67769191
Molecular FormulaC18H15N6NaO6S2
Molecular Weight498.48 g/mol
Exact Mass498.04
IUPAC Namesodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2OCN4C(=O)Nc2ccc(O)cc2)s1.[Na+]
InChIInChI=1S/C18H16N6O6S2.Na/c19-16-21-22-18(32-16)31-5-9-10(15(27)28)24-11-12(14(24)26)23(6-30-13(9)11)17(29)20-7-1-3-8(25)4-2-7;/h1-4,11-13,25H,5-6H2,(H2,19,21)(H,20,29)(H,27,28);/q;+1/p-1/t11-,12-,13?;/m0./s1
InChIKeyWUZNLIPOHXDLHQ-TVPPKBNJSA-M
XLogP-3.59
TPSA174.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 5-3.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67769191) is sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is Nc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2OCN4C(=O)Nc2ccc(O)cc2)s1.[Na+].
What is the InChIKey of sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is WUZNLIPOHXDLHQ-TVPPKBNJSA-M. The full InChI is InChI=1S/C18H16N6O6S2.Na/c19-16-21-22-18(32-16)31-5-9-10(15(27)28)24-11-12(14(24)26)23(6-30-13(9)11)17(29)20-7-1-3-8(25)4-2-7;/h1-4,11-13,25H,5-6H2,(H2,19,21)(H,20,29)(H,27,28);/q;+1/p-1/t11-,12-,13?;/m0./s1.
What are the key properties of sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 498.48 g/mol, XLogP of -3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67769191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).