2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde

C48H50BrN2O9PS2 — CID 158854186

IUPAC2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde
SMILESCOCOc1ccc(/C=C/c2nccs2)cc1OCOC.COCOc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OCOC.O=Cc1nccs1
InChIInChI=1S/C29H30BrO4P.C15H17NO4S.C4H3NOS/c1-31-22-33-28-19-18-24(20-29(28)34-23-32-2)21-35(30,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-17-10-19-13-5-3-12(9-14(13)20-11-18-2)4-6-15-16-7-8-21-15;6-3-4-5-1-2-7-4/h3-20H,21-23H2,1-2H3;3-9H,10-11H2,1-2H3;1-3H/b;6-4+;
InChIKeyIZVIAQBYDWOXQY-HWWUXOKASA-N
MW973.94 g/mol
LogP10.23
Rot. Bonds20

About 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde

2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde (PubChem CID 158854186) has the molecular formula C48H50BrN2O9PS2 and a molecular weight of 973.94 g/mol. Its IUPAC name is 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde
PubChem CID158854186
Molecular FormulaC48H50BrN2O9PS2
Molecular Weight973.94 g/mol
Exact Mass972.19
IUPAC Name2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde
SMILESCOCOc1ccc(/C=C/c2nccs2)cc1OCOC.COCOc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OCOC.O=Cc1nccs1
InChIInChI=1S/C29H30BrO4P.C15H17NO4S.C4H3NOS/c1-31-22-33-28-19-18-24(20-29(28)34-23-32-2)21-35(30,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-17-10-19-13-5-3-12(9-14(13)20-11-18-2)4-6-15-16-7-8-21-15;6-3-4-5-1-2-7-4/h3-20H,21-23H2,1-2H3;3-9H,10-11H2,1-2H3;1-3H/b;6-4+;
InChIKeyIZVIAQBYDWOXQY-HWWUXOKASA-N
XLogP10.23
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.94
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde?
The IUPAC name of 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde (CID 158854186) is 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde is COCOc1ccc(/C=C/c2nccs2)cc1OCOC.COCOc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OCOC.O=Cc1nccs1.
What is the InChIKey of 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde?
The InChIKey is IZVIAQBYDWOXQY-HWWUXOKASA-N. The full InChI is InChI=1S/C29H30BrO4P.C15H17NO4S.C4H3NOS/c1-31-22-33-28-19-18-24(20-29(28)34-23-32-2)21-35(30,25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-17-10-19-13-5-3-12(9-14(13)20-11-18-2)4-6-15-16-7-8-21-15;6-3-4-5-1-2-7-4/h3-20H,21-23H2,1-2H3;3-9H,10-11H2,1-2H3;1-3H/b;6-4+;.
What are the key properties of 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde?
2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde has a molecular weight of 973.94 g/mol, XLogP of 10.23, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]-1,3-thiazole;[3,4-bis(methoxymethoxy)phenyl]methyl-bromo-triphenyl-λ5-phosphane;1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 158854186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).