(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N10O5S3 — CID 88779522

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88779522) has the molecular formula C21H20N10O5S3 and a molecular weight of 588.66 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88779522
• Molecular Formula: C21H20N10O5S3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.08
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCn1nnnc1C1=C(C(=O)O)N2C(=O)C(C=S)(NC(=O)C(=NOC3C=CCC3)c3nsc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C21H20N10O5S3/c1-2-7-30-15(25-28-29-30)11-8-38-19-21(9-37,18(35)31(19)13(11)17(33)34)24-16(32)12(14-23-20(22)39-27-14)26-36-10-5-3-4-6-10/h2-3,5,9-10,19H,1,4,6-8H2,(H,24,32)(H,33,34)(H2,22,23,27)/t10?,19-,21?/m0/s1
• InChIKey: QHRNLMOKHLTROC-KOYOCMALSA-N
• XLogP: -0.00
• TPSA: 203.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88779522) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCn1nnnc1C1=C(C(=O)O)N2C(=O)C(C=S)(NC(=O)C(=NOC3C=CCC3)c3nsc(N)n3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QHRNLMOKHLTROC-KOYOCMALSA-N. The full InChI is InChI=1S/C21H20N10O5S3/c1-2-7-30-15(25-28-29-30)11-8-38-19-21(9-37,18(35)31(19)13(11)17(33)34)24-16(32)12(14-23-20(22)39-27-14)26-36-10-5-3-4-6-10/h2-3,5,9-10,19H,1,4,6-8H2,(H,24,32)(H,33,34)(H2,22,23,27)/t10?,19-,21?/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of -0.00, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-7-methanethioyl-8-oxo-3-(1-prop-2-enyltetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88779522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).