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

C23H19N9O8S3 — CID 88693890

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

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88693890) has the molecular formula C23H19N9O8S3 and a molecular weight of 645.66 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88693890
• Molecular Formula: C23H19N9O8S3
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.05
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)/C(=N\OC(=O)c3ccc(C(=O)O)cc3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C23H19N9O8S3/c1-31-23(27-29-30-31)43-7-11-6-41-18-14(17(34)32(18)15(11)20(37)38)26-16(33)13(12-8-42-22(24)25-12)28-40-21(39)10-4-2-9(3-5-10)19(35)36/h2-5,8,14,18H,6-7H2,1H3,(H2,24,25)(H,26,33)(H,35,36)(H,37,38)/b28-13-/t14?,18-/m1/s1
• InChIKey: ICXKGXIIKMCRHI-ACDBMWBVSA-N
• XLogP: 0.04
• TPSA: 245.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88693890) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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)/C(=N\OC(=O)c3ccc(C(=O)O)cc3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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 ICXKGXIIKMCRHI-ACDBMWBVSA-N. The full InChI is InChI=1S/C23H19N9O8S3/c1-31-23(27-29-30-31)43-7-11-6-41-18-14(17(34)32(18)15(11)20(37)38)26-16(33)13(12-8-42-22(24)25-12)28-40-21(39)10-4-2-9(3-5-10)19(35)36/h2-5,8,14,18H,6-7H2,1H3,(H2,24,25)(H,26,33)(H,35,36)(H,37,38)/b28-13-/t14?,18-/m1/s1.

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

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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 645.66 g/mol, XLogP of 0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-carboxybenzoyl)oxyiminoacetyl]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 88693890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).