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

C22H20N6O5S3 — CID 88528586

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88528586) has the molecular formula C22H20N6O5S3 and a molecular weight of 544.64 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88528586
• Molecular Formula: C22H20N6O5S3
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.07
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(S/C=C\c3cccnc3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H20N6O5S3/c1-2-7-33-27-15(13-10-36-22(23)25-13)18(29)26-16-19(30)28-17(21(31)32)14(11-35-20(16)28)34-8-5-12-4-3-6-24-9-12/h2-6,8-10,16,20H,1,7,11H2,(H2,23,25)(H,26,29)(H,31,32)/b8-5-,27-15?/t16?,20-/m0/s1
• InChIKey: SSCRVWLMVJHIDW-QPQRPXCCSA-N
• XLogP: 2.13
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	2.13
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88528586) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(S/C=C\c3cccnc3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is SSCRVWLMVJHIDW-QPQRPXCCSA-N. The full InChI is InChI=1S/C22H20N6O5S3/c1-2-7-33-27-15(13-10-36-22(23)25-13)18(29)26-16-19(30)28-17(21(31)32)14(11-35-20(16)28)34-8-5-12-4-3-6-24-9-12/h2-6,8-10,16,20H,1,7,11H2,(H2,23,25)(H,26,29)(H,31,32)/b8-5-,27-15?/t16?,20-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 2.13, 10 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-enoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88528586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).