(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

C22H18N6O5S3 — CID 88528823

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (PubChem CID 88528823) has the molecular formula C22H18N6O5S3 and a molecular weight of 542.62 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
• PubChem CID: 88528823
• Molecular Formula: C22H18N6O5S3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.05
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
• SMILES: C#CCON=C(C(=O)NC1(C(=O)O)C(=O)N2C=C(S/C=C\c3cccnc3)CS[C@H]21)c1csc(N)n1
• InChI: InChI=1S/C22H18N6O5S3/c1-2-7-33-27-16(15-12-36-21(23)25-15)17(29)26-22(20(31)32)18(30)28-10-14(11-35-19(22)28)34-8-5-13-4-3-6-24-9-13/h1,3-6,8-10,12,19H,7,11H2,(H2,23,25)(H,26,29)(H,31,32)/b8-5-,27-16?/t19-,22?/m0/s1
• InChIKey: SWFWZYRIDMHRJY-SNWVVWMPSA-N
• XLogP: 1.57
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (CID 88528823) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is C#CCON=C(C(=O)NC1(C(=O)O)C(=O)N2C=C(S/C=C\c3cccnc3)CS[C@H]21)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?

The InChIKey is SWFWZYRIDMHRJY-SNWVVWMPSA-N. The full InChI is InChI=1S/C22H18N6O5S3/c1-2-7-33-27-16(15-12-36-21(23)25-15)17(29)26-22(20(31)32)18(30)28-10-14(11-35-19(22)28)34-8-5-13-4-3-6-24-9-13/h1,3-6,8-10,12,19H,7,11H2,(H2,23,25)(H,26,29)(H,31,32)/b8-5-,27-16?/t19-,22?/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid has a molecular weight of 542.62 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is sourced from PubChem (CID 88528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).