(2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C32H31N3O5S — CID 88627964

About (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88627964) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88627964
• Molecular Formula: C32H31N3O5S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.20
• IUPAC Name: (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: COC(=O)C1(O/N=C(\C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCCCC1
• InChI: InChI=1S/C32H31N3O5S/c1-39-29(38)31(20-12-5-13-21-31)40-35-27(28(36)37)26-22-41-30(33-26)34-32(23-14-6-2-7-15-23,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3,(H,33,34)(H,36,37)/b35-27-
• InChIKey: JCOCPAUAAWTJKQ-LSWMGQQCSA-N
• XLogP: 6.23
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88627964) is (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COC(=O)C1(O/N=C(\C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCCCC1.

What is the InChIKey of (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is JCOCPAUAAWTJKQ-LSWMGQQCSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-39-29(38)31(20-12-5-13-21-31)40-35-27(28(36)37)26-22-41-30(33-26)34-32(23-14-6-2-7-15-23,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3,(H,33,34)(H,36,37)/b35-27-.

What are the key properties of (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 569.68 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(1-methoxycarbonylcyclohexyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88627964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).