(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H19N5O4S2 — CID 67875342

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C=Nc4nncs4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C16H19N5O4S2/c1-7-11-10(8(2)22)14(23)21(11)12(15(24)25)13(7)27-9-3-20(4-9)5-17-16-19-18-6-26-16/h5-11,22H,3-4H2,1-2H3,(H,24,25)/t7-,8-,10-,11-/m1/s1
InChIKeyJNPWWUGSRXJIBI-YJFSRANCSA-N
MW409.49 g/mol
LogP0.77
Rot. Bonds6

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67875342) has the molecular formula C16H19N5O4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67875342
Molecular FormulaC16H19N5O4S2
Molecular Weight409.49 g/mol
Exact Mass409.09
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C=Nc4nncs4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C16H19N5O4S2/c1-7-11-10(8(2)22)14(23)21(11)12(15(24)25)13(7)27-9-3-20(4-9)5-17-16-19-18-6-26-16/h5-11,22H,3-4H2,1-2H3,(H,24,25)/t7-,8-,10-,11-/m1/s1
InChIKeyJNPWWUGSRXJIBI-YJFSRANCSA-N
XLogP0.77
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67875342) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C=Nc4nncs4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JNPWWUGSRXJIBI-YJFSRANCSA-N. The full InChI is InChI=1S/C16H19N5O4S2/c1-7-11-10(8(2)22)14(23)21(11)12(15(24)25)13(7)27-9-3-20(4-9)5-17-16-19-18-6-26-16/h5-11,22H,3-4H2,1-2H3,(H,24,25)/t7-,8-,10-,11-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-(1,3,4-thiadiazol-2-yliminomethyl)azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67875342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).