(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N4O3S3 — CID 22868814

IUPAC(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=S)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccnn3-c3ccccc3)CS[C@@H]12
InChIInChI=1S/C19H18N4O3S3/c1-2-13(27)21-15-17(24)22-16(19(25)26)12(10-28-18(15)22)29-14-8-9-20-23(14)11-6-4-3-5-7-11/h3-9,15,18H,2,10H2,1H3,(H,21,27)(H,25,26)/t15-,18+/m1/s1
InChIKeyUFMOOXGMHDNCNJ-QAPCUYQASA-N
MW446.58 g/mol
LogP2.87
Rot. Bonds6

About (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22868814) has the molecular formula C19H18N4O3S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22868814
Molecular FormulaC19H18N4O3S3
Molecular Weight446.58 g/mol
Exact Mass446.05
IUPAC Name(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=S)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccnn3-c3ccccc3)CS[C@@H]12
InChIInChI=1S/C19H18N4O3S3/c1-2-13(27)21-15-17(24)22-16(19(25)26)12(10-28-18(15)22)29-14-8-9-20-23(14)11-6-4-3-5-7-11/h3-9,15,18H,2,10H2,1H3,(H,21,27)(H,25,26)/t15-,18+/m1/s1
InChIKeyUFMOOXGMHDNCNJ-QAPCUYQASA-N
XLogP2.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154065351
(6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154423273
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 102014282
(6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54062038
(6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139756660
(6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868867
(6R,7R)-3-[4-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10813688
(6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54443950
(6R,7R)-3-[4-[(carbamothioylamino)methyl]thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154442937
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-phenylacetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644515
(6R,7R)-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67687173
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22868814) is (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=S)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccnn3-c3ccccc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UFMOOXGMHDNCNJ-QAPCUYQASA-N. The full InChI is InChI=1S/C19H18N4O3S3/c1-2-13(27)21-15-17(24)22-16(19(25)26)12(10-28-18(15)22)29-14-8-9-20-23(14)11-6-4-3-5-7-11/h3-9,15,18H,2,10H2,1H3,(H,21,27)(H,25,26)/t15-,18+/m1/s1.
What are the key properties of (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 446.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22868814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).