(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

C16H14N4O4S3 — CID 70581498

IUPAC(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
SMILESCc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1
InChIInChI=1S/C16H14N4O4S3/c1-7-18-19-13(27-7)9-6-26-15-11(14(22)20(15)12(9)16(23)24)17-10(21)5-8-3-2-4-25-8/h2-4,11,15H,5-6H2,1H3,(H,17,21)(H,23,24)/t11?,15-/m1/s1
InChIKeyQSEYADDXKKVSDR-JOPIAHFSSA-N
MW422.51 g/mol
LogP1.35
Rot. Bonds5

About (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

(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 (PubChem CID 70581498) has the molecular formula C16H14N4O4S3 and a molecular weight of 422.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70581498
Molecular FormulaC16H14N4O4S3
Molecular Weight422.51 g/mol
Exact Mass422.02
IUPAC Name(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
SMILESCc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1
InChIInChI=1S/C16H14N4O4S3/c1-7-18-19-13(27-7)9-6-26-15-11(14(22)20(15)12(9)16(23)24)17-10(21)5-8-3-2-4-25-8/h2-4,11,15H,5-6H2,1H3,(H,17,21)(H,23,24)/t11?,15-/m1/s1
InChIKeyQSEYADDXKKVSDR-JOPIAHFSSA-N
XLogP1.35
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

CID 70584925
CID 70584925
(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
(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)-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)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776370
benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70581734
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.
What is the InChIKey of (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?
The InChIKey is QSEYADDXKKVSDR-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H14N4O4S3/c1-7-18-19-13(27-7)9-6-26-15-11(14(22)20(15)12(9)16(23)24)17-10(21)5-8-3-2-4-25-8/h2-4,11,15H,5-6H2,1H3,(H,17,21)(H,23,24)/t11?,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.51 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70581498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).