tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H38N8O6S2 — CID 139637888

About tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139637888) has the molecular formula C38H38N8O6S2 and a molecular weight of 766.91 g/mol. Its IUPAC name is tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139637888
• Molecular Formula: C38H38N8O6S2
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.24
• IUPAC Name: tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C=NNC(N)=O)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C38H38N8O6S2/c1-37(2,3)52-34(49)31-28(20-40-44-35(39)50)53-22-27-30(33(48)46(27)31)42-32(47)29(45-51-4)26-21-54-36(41-26)43-38(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,27,30H,22H2,1-4H3,(H,41,43)(H,42,47)(H3,39,44,50)
• InChIKey: BTASTDFOPKAQAQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 189.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139637888) is tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C=NNC(N)=O)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BTASTDFOPKAQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O6S2/c1-37(2,3)52-34(49)31-28(20-40-44-35(39)50)53-22-27-30(33(48)46(27)31)42-32(47)29(45-51-4)26-21-54-36(41-26)43-38(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,27,30H,22H2,1-4H3,(H,41,43)(H,42,47)(H3,39,44,50).

What are the key properties of tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 766.91 g/mol, XLogP of 4.55, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139637888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).