(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

C18H20N6O4S4 — CID 22802162

About (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

(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 (PubChem CID 22802162) has the molecular formula C18H20N6O4S4 and a molecular weight of 512.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 22802162
• Molecular Formula: C18H20N6O4S4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.04
• IUPAC Name: (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
• SMILES: NCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CC(N)c4cccs4)[C@@H]3SC2)s1
• InChI: InChI=1S/C18H20N6O4S4/c19-5-12-22-23-18(32-12)31-7-8-6-30-16-13(15(26)24(16)14(8)17(27)28)21-11(25)4-9(20)10-2-1-3-29-10/h1-3,9,13,16H,4-7,19-20H2,(H,21,25)(H,27,28)/t9?,13?,16-/m0/s1
• InChIKey: MZYZSAIYSOXECJ-OXWWIDIJSA-N
• XLogP: 0.98
• TPSA: 164.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CC(N)c4cccs4)[C@@H]3SC2)s1.

What is the InChIKey of (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?

The InChIKey is MZYZSAIYSOXECJ-OXWWIDIJSA-N. The full InChI is InChI=1S/C18H20N6O4S4/c19-5-12-22-23-18(32-12)31-7-8-6-30-16-13(15(26)24(16)14(8)17(27)28)21-11(25)4-9(20)10-2-1-3-29-10/h1-3,9,13,16H,4-7,19-20H2,(H,21,25)(H,27,28)/t9?,13?,16-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 512.66 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 22802162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).