(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21N11O7S3 — CID 131712380

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712380) has the molecular formula C23H21N11O7S3 and a molecular weight of 659.69 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712380
• Molecular Formula: C23H21N11O7S3
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.08
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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(=NOCC(=O)Nc3cccnc3)c3csc(NC=O)n3)[C@H]2SC1
• InChI: InChI=1S/C23H21N11O7S3/c1-33-23(29-31-32-33)44-8-11-7-42-20-16(19(38)34(20)17(11)21(39)40)28-18(37)15(13-9-43-22(27-13)25-10-35)30-41-6-14(36)26-12-3-2-4-24-5-12/h2-5,9-10,16,20H,6-8H2,1H3,(H,26,36)(H,28,37)(H,39,40)(H,25,27,35)/t16?,20-/m1/s1
• InChIKey: IHLKGESUSLDEHR-OTOKDRCRSA-N
• XLogP: -0.48
• TPSA: 235.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712380) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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(=NOCC(=O)Nc3cccnc3)c3csc(NC=O)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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 IHLKGESUSLDEHR-OTOKDRCRSA-N. The full InChI is InChI=1S/C23H21N11O7S3/c1-33-23(29-31-32-33)44-8-11-7-42-20-16(19(38)34(20)17(11)21(39)40)28-18(37)15(13-9-43-22(27-13)25-10-35)30-41-6-14(36)26-12-3-2-4-24-5-12/h2-5,9-10,16,20H,6-8H2,1H3,(H,26,36)(H,28,37)(H,39,40)(H,25,27,35)/t16?,20-/m1/s1.

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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 659.69 g/mol, XLogP of -0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]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 131712380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).