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

C15H16N8O5S3 — CID 54048661

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

(6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54048661) has the molecular formula C15H16N8O5S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54048661
• Molecular Formula: C15H16N8O5S3
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.04
• IUPAC Name: (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(CCO)s3)CS[C@@H]12
• InChI: InChI=1S/C15H16N8O5S3/c24-2-1-9-18-19-15(31-9)30-5-7-4-29-13-10(12(26)23(13)11(7)14(27)28)17-8(25)3-22-6-16-20-21-22/h6,10,13,24H,1-5H2,(H,17,25)(H,27,28)/t10?,13-/m0/s1
• InChIKey: LRIGKNYOTLWGAK-HQVZTVAUSA-N
• XLogP: -1.41
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54048661) is (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(CCO)s3)CS[C@@H]12.

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

The InChIKey is LRIGKNYOTLWGAK-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H16N8O5S3/c24-2-1-9-18-19-15(31-9)30-5-7-4-29-13-10(12(26)23(13)11(7)14(27)28)17-8(25)3-22-6-16-20-21-22/h6,10,13,24H,1-5H2,(H,17,25)(H,27,28)/t10?,13-/m0/s1.

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

(6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of -1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54048661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).