(6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H20N4O3S3 — CID 18594045

About (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18594045) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18594045
• Molecular Formula: C15H20N4O3S3
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.07
• IUPAC Name: (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)(C(C)(C)C)[C@@H]3SC2)s1
• InChI: InChI=1S/C15H20N4O3S3/c1-7-17-18-13(25-7)24-6-8-5-23-12-15(16,14(2,3)4)11(22)19(12)9(8)10(20)21/h12H,5-6,16H2,1-4H3,(H,20,21)/t12-,15?/m0/s1
• InChIKey: RDBRNOQWHWFMSU-SFVWDYPZSA-N
• XLogP: 1.94
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18594045) is (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)(C(C)(C)C)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RDBRNOQWHWFMSU-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-7-17-18-13(25-7)24-6-8-5-23-12-15(16,14(2,3)4)11(22)19(12)9(8)10(20)21/h12H,5-6,16H2,1-4H3,(H,20,21)/t12-,15?/m0/s1.

What are the key properties of (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 400.55 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-7-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18594045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).