2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C45H52N3O4PS2 — CID 123516974

IUPAC2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H52N3O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-46-42(49)33-24-25-34(40(29-33)53(36-20-15-13-16-21-36)37-22-17-14-18-23-37)31-52-35-26-27-38-41(30-35)55-44(47-38)43-48-39(32-54-43)45(50)51/h13-18,20-27,29-30,39H,2-12,19,28,31-32H2,1H3,(H,46,49)(H,50,51)
InChIKeySWFLPBLDKMCHCY-UHFFFAOYSA-N
MW794.04 g/mol
LogP10.01
Rot. Bonds22

About 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 123516974) has the molecular formula C45H52N3O4PS2 and a molecular weight of 794.04 g/mol. Its IUPAC name is 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID123516974
Molecular FormulaC45H52N3O4PS2
Molecular Weight794.04 g/mol
Exact Mass793.31
IUPAC Name2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H52N3O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-46-42(49)33-24-25-34(40(29-33)53(36-20-15-13-16-21-36)37-22-17-14-18-23-37)31-52-35-26-27-38-41(30-35)55-44(47-38)43-48-39(32-54-43)45(50)51/h13-18,20-27,29-30,39H,2-12,19,28,31-32H2,1H3,(H,46,49)(H,50,51)
InChIKeySWFLPBLDKMCHCY-UHFFFAOYSA-N
XLogP10.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.04
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 123516974) is 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCCNC(=O)c1ccc(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)c(P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is SWFLPBLDKMCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N3O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-46-42(49)33-24-25-34(40(29-33)53(36-20-15-13-16-21-36)37-22-17-14-18-23-37)31-52-35-26-27-38-41(30-35)55-44(47-38)43-48-39(32-54-43)45(50)51/h13-18,20-27,29-30,39H,2-12,19,28,31-32H2,1H3,(H,46,49)(H,50,51).
What are the key properties of 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 794.04 g/mol, XLogP of 10.01, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123516974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).