(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N8O5S3 — CID 88722817

IUPAC(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H20N8O5S3/c1-2-3-31-24-11(9-7-34-18(19)21-9)14(27)22-12-15(28)26-13(17(29)30)8(6-33-16(12)26)5-32-10-4-20-25-23-10/h4,7,12,16H,2-3,5-6H2,1H3,(H2,19,21)(H,22,27)(H,29,30)(H,20,23,25)/b24-11+/t12?,16-/m1/s1
InChIKeyUUQZMBBDRNPRKO-XAXMJLBDSA-N
MW524.61 g/mol
LogP0.50
Rot. Bonds10

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88722817) has the molecular formula C18H20N8O5S3 and a molecular weight of 524.61 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88722817
Molecular FormulaC18H20N8O5S3
Molecular Weight524.61 g/mol
Exact Mass524.07
IUPAC Name(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H20N8O5S3/c1-2-3-31-24-11(9-7-34-18(19)21-9)14(27)22-12-15(28)26-13(17(29)30)8(6-33-16(12)26)5-32-10-4-20-25-23-10/h4,7,12,16H,2-3,5-6H2,1H3,(H2,19,21)(H,22,27)(H,29,30)(H,20,23,25)/b24-11+/t12?,16-/m1/s1
InChIKeyUUQZMBBDRNPRKO-XAXMJLBDSA-N
XLogP0.50
TPSA188.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-[[(2Z)-2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88723213
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carboxy-1,3-thiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54142843
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154442761
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88705601
sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173374935
(6S)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54184023
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88659335
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713985
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54188979
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784189
3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12918624
(6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54205672

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88722817) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UUQZMBBDRNPRKO-XAXMJLBDSA-N. The full InChI is InChI=1S/C18H20N8O5S3/c1-2-3-31-24-11(9-7-34-18(19)21-9)14(27)22-12-15(28)26-13(17(29)30)8(6-33-16(12)26)5-32-10-4-20-25-23-10/h4,7,12,16H,2-3,5-6H2,1H3,(H2,19,21)(H,22,27)(H,29,30)(H,20,23,25)/b24-11+/t12?,16-/m1/s1.
What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.61 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88722817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).