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

C19H19N9O8S3 — CID 88623153

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88623153) has the molecular formula C19H19N9O8S3 and a molecular weight of 597.62 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88623153
• Molecular Formula: C19H19N9O8S3
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.05
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C19H19N9O8S3/c1-7(16(32)33)36-24-10(9-6-38-18(20)21-9)13(30)22-11-14(31)28-12(17(34)35)8(4-37-15(11)28)5-39-19-23-25-26-27(19)2-3-29/h6,11,15,29H,1-5H2,(H2,20,21)(H,22,30)(H,32,33)(H,34,35)/b24-10+/t11-,15-/m1/s1
• InChIKey: GXRXUUQFOYRXHH-QNYVVPKKSA-N
• XLogP: -1.45
• TPSA: 248.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88623153) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CS[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is GXRXUUQFOYRXHH-QNYVVPKKSA-N. The full InChI is InChI=1S/C19H19N9O8S3/c1-7(16(32)33)36-24-10(9-6-38-18(20)21-9)13(30)22-11-14(31)28-12(17(34)35)8(4-37-15(11)28)5-39-19-23-25-26-27(19)2-3-29/h6,11,15,29H,1-5H2,(H2,20,21)(H,22,30)(H,32,33)(H,34,35)/b24-10+/t11-,15-/m1/s1.

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.62 g/mol, XLogP of -1.45, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).