(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate

C30H25BrNO2PS — CID 164942759

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C30H25BrNO2PS/c31-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27,28-19-11-4-12-20-28)22-29(33)34-21-25-23-36-30(32-25)24-13-5-1-6-14-24/h1-20,23H,21-22H2
InChIKeyAWSUTGRYRUJLFL-UHFFFAOYSA-N
MW574.48 g/mol
LogP6.69
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate (PubChem CID 164942759) has the molecular formula C30H25BrNO2PS and a molecular weight of 574.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate
PubChem CID164942759
Molecular FormulaC30H25BrNO2PS
Molecular Weight574.48 g/mol
Exact Mass573.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C30H25BrNO2PS/c31-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27,28-19-11-4-12-20-28)22-29(33)34-21-25-23-36-30(32-25)24-13-5-1-6-14-24/h1-20,23H,21-22H2
InChIKeyAWSUTGRYRUJLFL-UHFFFAOYSA-N
XLogP6.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(benzenesulfonamido)acetate
CID 4797377
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenoxy)acetate
CID 23962440
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523886
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691141
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate (CID 164942759) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate is O=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
The InChIKey is AWSUTGRYRUJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrNO2PS/c31-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27,28-19-11-4-12-20-28)22-29(33)34-21-25-23-36-30(32-25)24-13-5-1-6-14-24/h1-20,23H,21-22H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate has a molecular weight of 574.48 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate is sourced from PubChem (CID 164942759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).