(2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C47H40ClN3O7S — CID 88610985

About (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88610985) has the molecular formula C47H40ClN3O7S and a molecular weight of 826.37 g/mol. Its IUPAC name is (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88610985
• Molecular Formula: C47H40ClN3O7S
• Molecular Weight: 826.37 g/mol
• Exact Mass: 825.23
• IUPAC Name: (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1ccc(COc2ccc(CO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H40ClN3O7S/c1-54-38-23-18-32(19-24-38)28-56-41-27-22-34(42(48)44(41)57-29-33-20-25-39(55-2)26-21-33)30-58-51-43(45(52)53)40-31-59-46(49-40)50-47(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-27,31H,28-30H2,1-2H3,(H,49,50)(H,52,53)/b51-43-
• InChIKey: ZEYFFWFCPGYHJK-QHTNNWRJSA-N
• XLogP: 10.38
• TPSA: 120.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.37
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
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 (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88610985) is (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COc1ccc(COc2ccc(CO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is ZEYFFWFCPGYHJK-QHTNNWRJSA-N. The full InChI is InChI=1S/C47H40ClN3O7S/c1-54-38-23-18-32(19-24-38)28-56-41-27-22-34(42(48)44(41)57-29-33-20-25-39(55-2)26-21-33)30-58-51-43(45(52)53)40-31-59-46(49-40)50-47(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-27,31H,28-30H2,1-2H3,(H,49,50)(H,52,53)/b51-43-.

What are the key properties of (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 826.37 g/mol, XLogP of 10.38, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88610985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).