1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C22H27N11O8S3 — CID 118390956

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 118390956) has the molecular formula C22H27N11O8S3 and a molecular weight of 669.73 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 118390956
• Molecular Formula: C22H27N11O8S3
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.12
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: CN1/C=N\C=N/CC(SCc2cnn(C[C@@H]3[C@H](NC(=O)/C(=N\OC4(C(=O)O)CC4)c4csc(N)n4)C(=O)N3S(=O)(=O)O)n2)C1
• InChI: InChI=1S/C22H27N11O8S3/c1-31-6-13(5-24-10-25-11-31)42-8-12-4-26-32(29-12)7-15-17(19(35)33(15)44(38,39)40)28-18(34)16(14-9-43-21(23)27-14)30-41-22(2-3-22)20(36)37/h4,9-11,13,15,17H,2-3,5-8H2,1H3,(H2,23,27)(H,28,34)(H,36,37)(H,38,39,40)/b24-10-,25-11-,30-16-/t13?,15-,17+/m1/s1
• InChIKey: CEEZCGOURVGOIM-YNDJWWKDSA-N
• XLogP: -1.54
• TPSA: 260.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 118390956) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is CN1/C=N\C=N/CC(SCc2cnn(C[C@@H]3[C@H](NC(=O)/C(=N\OC4(C(=O)O)CC4)c4csc(N)n4)C(=O)N3S(=O)(=O)O)n2)C1.

What is the InChIKey of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is CEEZCGOURVGOIM-YNDJWWKDSA-N. The full InChI is InChI=1S/C22H27N11O8S3/c1-31-6-13(5-24-10-25-11-31)42-8-12-4-26-32(29-12)7-15-17(19(35)33(15)44(38,39)40)28-18(34)16(14-9-43-21(23)27-14)30-41-22(2-3-22)20(36)37/h4,9-11,13,15,17H,2-3,5-8H2,1H3,(H2,23,27)(H,28,34)(H,36,37)(H,38,39,40)/b24-10-,25-11-,30-16-/t13?,15-,17+/m1/s1.

What are the key properties of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 669.73 g/mol, XLogP of -1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(1-methyl-7,8-dihydro-6H-1,3,5-triazocin-7-yl)sulfanylmethyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 118390956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).