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

C15H14N8O5S3 — CID 54344598

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

(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54344598) has the molecular formula C15H14N8O5S3 and a molecular weight of 482.53 g/mol. Its IUPAC name is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54344598
• Molecular Formula: C15H14N8O5S3
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.02
• IUPAC Name: (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N=O)c3cnsc3)[C@@H]2SC1
• InChI: InChI=1S/C15H14N8O5S3/c1-22-15(18-20-21-22)30-4-7-3-29-13-9(12(25)23(13)10(7)14(26)27)17-11(24)8(19-28)6-2-16-31-5-6/h2,5,8-9,13H,3-4H2,1H3,(H,17,24)(H,26,27)/t8?,9?,13-/m0/s1
• InChIKey: UBKCJYBJFRWISD-RPTIHFLNSA-N
• XLogP: 0.00
• TPSA: 172.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54344598) is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N=O)c3cnsc3)[C@@H]2SC1.

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

The InChIKey is UBKCJYBJFRWISD-RPTIHFLNSA-N. The full InChI is InChI=1S/C15H14N8O5S3/c1-22-15(18-20-21-22)30-4-7-3-29-13-9(12(25)23(13)10(7)14(26)27)17-11(24)8(19-28)6-2-16-31-5-6/h2,5,8-9,13H,3-4H2,1H3,(H,17,24)(H,26,27)/t8?,9?,13-/m0/s1.

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

(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 0.00, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[2-nitroso-2-(1,2-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54344598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).