[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H13N5O6S3 — CID 88625668

IUPAC[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CN(c1cc(=O)c(O)c[nH]1)c1nnc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)s1
InChIInChI=1S/C16H13N5O6S3/c22-6-20(11-3-9(23)10(24)5-17-11)15-18-19-16(30-15)29-7-27-14(26)8-1-2-28-13-4-12(25)21(8)13/h1,3,5-6,13,24H,2,4,7H2,(H,17,23)/t13-/m0/s1
InChIKeyCQNCROHXGSRUJB-ZDUSSCGKSA-N
MW467.51 g/mol
LogP1.01
Rot. Bonds7

About [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88625668) has the molecular formula C16H13N5O6S3 and a molecular weight of 467.51 g/mol. Its IUPAC name is [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88625668
Molecular FormulaC16H13N5O6S3
Molecular Weight467.51 g/mol
Exact Mass467.00
IUPAC Name[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CN(c1cc(=O)c(O)c[nH]1)c1nnc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)s1
InChIInChI=1S/C16H13N5O6S3/c22-6-20(11-3-9(23)10(24)5-17-11)15-18-19-16(30-15)29-7-27-14(26)8-1-2-28-13-4-12(25)21(8)13/h1,3,5-6,13,24H,2,4,7H2,(H,17,23)/t13-/m0/s1
InChIKeyCQNCROHXGSRUJB-ZDUSSCGKSA-N
XLogP1.01
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88625668) is [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CN(c1cc(=O)c(O)c[nH]1)c1nnc(SCOC(=O)C2=CCS[C@H]3CC(=O)N23)s1.
What is the InChIKey of [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CQNCROHXGSRUJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13N5O6S3/c22-6-20(11-3-9(23)10(24)5-17-11)15-18-19-16(30-15)29-7-27-14(26)8-1-2-28-13-4-12(25)21(8)13/h1,3,5-6,13,24H,2,4,7H2,(H,17,23)/t13-/m0/s1.
What are the key properties of [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88625668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).