(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C40H33N3O7S — CID 10439712

IUPAC(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(COC(=O)c2ccc(CO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(O)c2)cc1
InChIInChI=1S/C40H33N3O7S/c1-48-33-21-17-27(18-22-33)24-49-38(47)28-19-20-29(35(44)23-28)25-50-43-36(37(45)46)34-26-51-39(41-34)42-40(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-23,26,44H,24-25H2,1H3,(H,41,42)(H,45,46)/b43-36-
InChIKeySJZUTVLFUFJRPN-WOKNLOFWSA-N
MW699.78 g/mol
LogP7.62
Rot. Bonds14

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

(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 10439712) has the molecular formula C40H33N3O7S and a molecular weight of 699.78 g/mol. Its IUPAC name is (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID10439712
Molecular FormulaC40H33N3O7S
Molecular Weight699.78 g/mol
Exact Mass699.20
IUPAC Name(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(COC(=O)c2ccc(CO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(O)c2)cc1
InChIInChI=1S/C40H33N3O7S/c1-48-33-21-17-27(18-22-33)24-49-38(47)28-19-20-29(35(44)23-28)25-50-43-36(37(45)46)34-26-51-39(41-34)42-40(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-23,26,44H,24-25H2,1H3,(H,41,42)(H,45,46)/b43-36-
InChIKeySJZUTVLFUFJRPN-WOKNLOFWSA-N
XLogP7.62
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 10439712) is (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COc1ccc(COC(=O)c2ccc(CO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(O)c2)cc1.
What is the InChIKey of (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SJZUTVLFUFJRPN-WOKNLOFWSA-N. The full InChI is InChI=1S/C40H33N3O7S/c1-48-33-21-17-27(18-22-33)24-49-38(47)28-19-20-29(35(44)23-28)25-50-43-36(37(45)46)34-26-51-39(41-34)42-40(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-23,26,44H,24-25H2,1H3,(H,41,42)(H,45,46)/b43-36-.
What are the key properties of (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 699.78 g/mol, XLogP of 7.62, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-hydroxy-4-[(4-methoxyphenyl)methoxycarbonyl]phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 10439712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).