(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N5O5S4 — CID 70584386

IUPAC(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1
InChIInChI=1S/C19H19N5O5S4/c1-9(25)20-6-13-22-23-19(33-13)32-8-10-7-31-17-14(16(27)24(17)15(10)18(28)29)21-12(26)5-11-3-2-4-30-11/h2-4,14,17H,5-8H2,1H3,(H,20,25)(H,21,26)(H,28,29)/t14?,17-/m1/s1
InChIKeyBUZYRAHACKWZTJ-FBMWCMRBSA-N
MW525.66 g/mol
LogP1.31
Rot. Bonds9

About (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70584386) has the molecular formula C19H19N5O5S4 and a molecular weight of 525.66 g/mol. Its IUPAC name is (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70584386
Molecular FormulaC19H19N5O5S4
Molecular Weight525.66 g/mol
Exact Mass525.03
IUPAC Name(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1
InChIInChI=1S/C19H19N5O5S4/c1-9(25)20-6-13-22-23-19(33-13)32-8-10-7-31-17-14(16(27)24(17)15(10)18(28)29)21-12(26)5-11-3-2-4-30-11/h2-4,14,17H,5-8H2,1H3,(H,20,25)(H,21,26)(H,28,29)/t14?,17-/m1/s1
InChIKeyBUZYRAHACKWZTJ-FBMWCMRBSA-N
XLogP1.31
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70590709
(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802162
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70547052
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70549794
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70584386) is (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.
What is the InChIKey of (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BUZYRAHACKWZTJ-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H19N5O5S4/c1-9(25)20-6-13-22-23-19(33-13)32-8-10-7-31-17-14(16(27)24(17)15(10)18(28)29)21-12(26)5-11-3-2-4-30-11/h2-4,14,17H,5-8H2,1H3,(H,20,25)(H,21,26)(H,28,29)/t14?,17-/m1/s1.
What are the key properties of (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 525.66 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70584386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).