(6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N10O7S3 — CID 88501025

About (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88501025) has the molecular formula C22H24N10O7S3 and a molecular weight of 636.70 g/mol. Its IUPAC name is (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88501025
• Molecular Formula: C22H24N10O7S3
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.10
• IUPAC Name: (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=c1\nc(N)nc(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)n1CC
• InChI: InChI=1S/C22H24N10O7S3/c1-4-31-12(27-18(23)28-19(31)24)8-5-41-16-22(7-40,15(36)32(16)11(8)14(34)35)29-13(33)10(9-6-42-20(25)26-9)30-39-21(2,3)17(37)38/h6-7,16H,4-5H2,1-3H3,(H2,25,26)(H,29,33)(H,34,35)(H,37,38)(H3,23,24,28)/b30-10-/t16-,22?/m0/s1
• InChIKey: IJWUZANXTCVMDE-LAYNTQMQSA-N
• XLogP: -0.75
• TPSA: 265.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88501025) is (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=c1\nc(N)nc(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)n1CC.

What is the InChIKey of (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IJWUZANXTCVMDE-LAYNTQMQSA-N. The full InChI is InChI=1S/C22H24N10O7S3/c1-4-31-12(27-18(23)28-19(31)24)8-5-41-16-22(7-40,15(36)32(16)11(8)14(34)35)29-13(33)10(9-6-42-20(25)26-9)30-39-21(2,3)17(37)38/h6-7,16H,4-5H2,1-3H3,(H2,25,26)(H,29,33)(H,34,35)(H,37,38)(H3,23,24,28)/b30-10-/t16-,22?/m0/s1.

What are the key properties of (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 636.70 g/mol, XLogP of -0.75, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(4-amino-1-ethyl-6-imino-1,3,5-triazin-2-yl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88501025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).