2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H25ClN8O7S3 — CID 46945243

About 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 46945243) has the molecular formula C22H25ClN8O7S3 and a molecular weight of 645.14 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 46945243
• Molecular Formula: C22H25ClN8O7S3
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.07
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNc1nnc(SC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3CC2)s1
• InChI: InChI=1S/C22H25ClN8O7S3/c1-22(2,3)18(35)38-7-37-17(34)13-9(39-21-29-28-20(25-4)41-21)6-5-8-10(16(33)31(8)13)26-15(32)12(30-36)11-14(23)40-19(24)27-11/h8,10,36H,5-7H2,1-4H3,(H2,24,27)(H,25,28)(H,26,32)/b30-12-/t8-,10+/m1/s1
• InChIKey: CYXLXHXKSGTIHK-ZRUKAYNYSA-N
• XLogP: 2.03
• TPSA: 211.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 46945243) is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNc1nnc(SC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3CC2)s1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CYXLXHXKSGTIHK-ZRUKAYNYSA-N. The full InChI is InChI=1S/C22H25ClN8O7S3/c1-22(2,3)18(35)38-7-37-17(34)13-9(39-21-29-28-20(25-4)41-21)6-5-8-10(16(33)31(8)13)26-15(32)12(30-36)11-14(23)40-19(24)27-11/h8,10,36H,5-7H2,1-4H3,(H2,24,27)(H,25,28)(H,26,32)/b30-12-/t8-,10+/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 645.14 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 46945243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).