(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N4O7S3 — CID 70633936

IUPAC(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)cc1
InChIInChI=1S/C21H20N4O7S3/c1-2-32-20(31)11-5-3-10(4-6-11)15(26)16(27)23-13-17(28)25-14(19(29)30)12(7-33-18(13)25)8-34-21-24-22-9-35-21/h3-6,9,13,15,18,26H,2,7-8H2,1H3,(H,23,27)(H,29,30)/t13?,15?,18-/m1/s1
InChIKeyGIERVCFCPFINCO-LEHRNKBSSA-N
MW536.61 g/mol
LogP1.28
Rot. Bonds9

About (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70633936) has the molecular formula C21H20N4O7S3 and a molecular weight of 536.61 g/mol. Its IUPAC name is (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70633936
Molecular FormulaC21H20N4O7S3
Molecular Weight536.61 g/mol
Exact Mass536.05
IUPAC Name(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)cc1
InChIInChI=1S/C21H20N4O7S3/c1-2-32-20(31)11-5-3-10(4-6-11)15(26)16(27)23-13-17(28)25-14(19(29)30)12(7-33-18(13)25)8-34-21-24-22-9-35-21/h3-6,9,13,15,18,26H,2,7-8H2,1H3,(H,23,27)(H,29,30)/t13?,15?,18-/m1/s1
InChIKeyGIERVCFCPFINCO-LEHRNKBSSA-N
XLogP1.28
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54572630
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030888
(6S,7S)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21124878
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790302
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137866
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54564740
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88676728
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131711621
(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675300

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70633936) is (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)c1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)cc1.
What is the InChIKey of (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GIERVCFCPFINCO-LEHRNKBSSA-N. The full InChI is InChI=1S/C21H20N4O7S3/c1-2-32-20(31)11-5-3-10(4-6-11)15(26)16(27)23-13-17(28)25-14(19(29)30)12(7-33-18(13)25)8-34-21-24-22-9-35-21/h3-6,9,13,15,18,26H,2,7-8H2,1H3,(H,23,27)(H,29,30)/t13?,15?,18-/m1/s1.
What are the key properties of (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.61 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70633936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).