3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N4O5S3 — CID 88702445

IUPAC3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(N(C(C)=O)c4cccs4)C3SC2)s1
InChIInChI=1S/C18H16N4O5S3/c1-8(23)20-18-19-6-11(30-18)10-7-29-16-14(15(25)22(16)13(10)17(26)27)21(9(2)24)12-4-3-5-28-12/h3-6,14,16H,7H2,1-2H3,(H,26,27)(H,19,20,23)
InChIKeyNSQXFNUODLFZJS-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.30
Rot. Bonds5

About 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88702445) has the molecular formula C18H16N4O5S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88702445
Molecular FormulaC18H16N4O5S3
Molecular Weight464.55 g/mol
Exact Mass464.03
IUPAC Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(N(C(C)=O)c4cccs4)C3SC2)s1
InChIInChI=1S/C18H16N4O5S3/c1-8(23)20-18-19-6-11(30-18)10-7-29-16-14(15(25)22(16)13(10)17(26)27)21(9(2)24)12-4-3-5-28-12/h3-6,14,16H,7H2,1-2H3,(H,26,27)(H,19,20,23)
InChIKeyNSQXFNUODLFZJS-UHFFFAOYSA-N
XLogP2.30
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70485941
8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57296184
benzhydryl 7-amino-8-oxo-3-[2-(propanoylamino)-1,3-thiazol-5-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57182660
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349
benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 152767636
(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)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid
CID 70635301
(6R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70581498
(6R,7S)-7-[acetyl(phenoxy)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856011
(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
(6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54315617
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617444

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88702445) is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(N(C(C)=O)c4cccs4)C3SC2)s1.
What is the InChIKey of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NSQXFNUODLFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S3/c1-8(23)20-18-19-6-11(30-18)10-7-29-16-14(15(25)22(16)13(10)17(26)27)21(9(2)24)12-4-3-5-28-12/h3-6,14,16H,7H2,1-2H3,(H,26,27)(H,19,20,23).
What are the key properties of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 464.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88702445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).