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

C15H18N8O4S3 — CID 70570123

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

(6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70570123) has the molecular formula C15H18N8O4S3 and a molecular weight of 470.56 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70570123
• Molecular Formula: C15H18N8O4S3
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.06
• IUPAC Name: (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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)CC3=CSC(N)N3)[C@@H]2SC1
• InChI: InChI=1S/C15H18N8O4S3/c1-22-15(19-20-21-22)30-4-6-3-28-12-9(11(25)23(12)10(6)13(26)27)18-8(24)2-7-5-29-14(16)17-7/h5,9,12,14,17H,2-4,16H2,1H3,(H,18,24)(H,26,27)/t9?,12-,14?/m0/s1
• InChIKey: SRZLULGAQWSORY-PEUVISTOSA-N
• XLogP: -1.15
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70570123) is (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-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-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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)CC3=CSC(N)N3)[C@@H]2SC1.

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

The InChIKey is SRZLULGAQWSORY-PEUVISTOSA-N. The full InChI is InChI=1S/C15H18N8O4S3/c1-22-15(19-20-21-22)30-4-6-3-28-12-9(11(25)23(12)10(6)13(26)27)18-8(24)2-7-5-29-14(16)17-7/h5,9,12,14,17H,2-4,16H2,1H3,(H,18,24)(H,26,27)/t9?,12-,14?/m0/s1.

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

(6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of -1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70570123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).