2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C30H21N2O4PS2 — CID 146168249

IUPAC2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21N2O4PS2/c33-29(34)24-18-38-27(32-24)28-31-23-16-15-19(17-26(23)39-28)36-30(35)22-13-7-8-14-25(22)37(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,24H,18H2,(H,33,34)
InChIKeyQJXHRERNVCZYJL-UHFFFAOYSA-N
MW568.62 g/mol
LogP5.22
Rot. Bonds7

About 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 146168249) has the molecular formula C30H21N2O4PS2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID146168249
Molecular FormulaC30H21N2O4PS2
Molecular Weight568.62 g/mol
Exact Mass568.07
IUPAC Name2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21N2O4PS2/c33-29(34)24-18-38-27(32-24)28-31-23-16-15-19(17-26(23)39-28)36-30(35)22-13-7-8-14-25(22)37(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,24H,18H2,(H,33,34)
InChIKeyQJXHRERNVCZYJL-UHFFFAOYSA-N
XLogP5.22
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 146168249) is 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is QJXHRERNVCZYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N2O4PS2/c33-29(34)24-18-38-27(32-24)28-31-23-16-15-19(17-26(23)39-28)36-30(35)22-13-7-8-14-25(22)37(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,24H,18H2,(H,33,34).
What are the key properties of 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 568.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146168249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).