tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

C31H28N6O4S — CID 139839510

About tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 139839510) has the molecular formula C31H28N6O4S and a molecular weight of 580.67 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 139839510
• Molecular Formula: C31H28N6O4S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.19
• IUPAC Name: tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)n2cncn2)cs1
• InChI: InChI=1S/C31H28N6O4S/c1-30(2,3)40-29(39)35-28-34-25(19-42-28)26(27(38)37-21-32-20-33-37)36-41-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-21H,1-3H3,(H,34,35,39)/b36-26-
• InChIKey: XQYWEMWQZZNUHS-QYVLQNAGSA-N
• XLogP: 6.13
• TPSA: 120.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 139839510) is tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)n2cncn2)cs1.

What is the InChIKey of tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is XQYWEMWQZZNUHS-QYVLQNAGSA-N. The full InChI is InChI=1S/C31H28N6O4S/c1-30(2,3)40-29(39)35-28-34-25(19-42-28)26(27(38)37-21-32-20-33-37)36-41-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-21H,1-3H3,(H,34,35,39)/b36-26-.

What are the key properties of tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 580.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 139839510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).