(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N8O6S3 — CID 88648557

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

(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88648557) has the molecular formula C18H18N8O6S3 and a molecular weight of 538.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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: (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88648557
• Molecular Formula: C18H18N8O6S3
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.05
• IUPAC Name: (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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@@H](NC(=O)/C(=C/CC(=O)O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H18N8O6S3/c1-25-18(22-23-24-25)35-5-7-4-33-15-11(14(30)26(15)12(7)16(31)32)21-13(29)8(2-3-10(27)28)9-6-34-17(19)20-9/h2,6,11,15H,3-5H2,1H3,(H2,19,20)(H,21,29)(H,27,28)(H,31,32)/b8-2+/t11-,15-/m1/s1
• InChIKey: ULVRGHOOURJNPA-FCPHUSPGSA-N
• XLogP: -0.36
• TPSA: 206.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88648557) is (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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@@H](NC(=O)/C(=C/CC(=O)O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 ULVRGHOOURJNPA-FCPHUSPGSA-N. The full InChI is InChI=1S/C18H18N8O6S3/c1-25-18(22-23-24-25)35-5-7-4-33-15-11(14(30)26(15)12(7)16(31)32)21-13(29)8(2-3-10(27)28)9-6-34-17(19)20-9/h2,6,11,15H,3-5H2,1H3,(H2,19,20)(H,21,29)(H,27,28)(H,31,32)/b8-2+/t11-,15-/m1/s1.

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

(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 538.59 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]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 88648557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).