[(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N6O7S3 — CID 172971541

About [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172971541) has the molecular formula C25H26N6O7S3 and a molecular weight of 618.72 g/mol. Its IUPAC name is [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172971541
• Molecular Formula: C25H26N6O7S3
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.10
• IUPAC Name: [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/C=C(/C)C(=O)OCOC(=O)C1=C(/C=C\c2scnc2C)CSC2C(NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C25H26N6O7S3/c1-5-12(2)23(34)37-11-38-24(35)19-14(6-7-16-13(3)27-10-41-16)8-39-22-18(21(33)31(19)22)29-20(32)17(30-36-4)15-9-40-25(26)28-15/h5-7,9-10,18,22H,8,11H2,1-4H3,(H2,26,28)(H,29,32)/b7-6-,12-5-,30-17-
• InChIKey: BRRKWGZKJZIOOO-ZKNMYBIJSA-N
• XLogP: 2.22
• TPSA: 175.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172971541) is [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C=C(/C)C(=O)OCOC(=O)C1=C(/C=C\c2scnc2C)CSC2C(NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12.

What is the InChIKey of [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BRRKWGZKJZIOOO-ZKNMYBIJSA-N. The full InChI is InChI=1S/C25H26N6O7S3/c1-5-12(2)23(34)37-11-38-24(35)19-14(6-7-16-13(3)27-10-41-16)8-39-22-18(21(33)31(19)22)29-20(32)17(30-36-4)15-9-40-25(26)28-15/h5-7,9-10,18,22H,8,11H2,1-4H3,(H2,26,28)(H,29,32)/b7-6-,12-5-,30-17-.

What are the key properties of [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 618.72 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172971541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).