2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole

C22H27N2O2PS — CID 14783635

IUPAC2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCCCCC1
InChIInChI=1S/C22H27N2O2PS/c1-2-26-27(25,24-15-7-3-4-8-16-24)17-18-11-13-19(14-12-18)22-23-20-9-5-6-10-21(20)28-22/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyLDEIQRSDRLBGDN-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.57
Rot. Bonds6

About 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole

2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole (PubChem CID 14783635) has the molecular formula C22H27N2O2PS and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole
PubChem CID14783635
Molecular FormulaC22H27N2O2PS
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCCCCC1
InChIInChI=1S/C22H27N2O2PS/c1-2-26-27(25,24-15-7-3-4-8-16-24)17-18-11-13-19(14-12-18)22-23-20-9-5-6-10-21(20)28-22/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyLDEIQRSDRLBGDN-UHFFFAOYSA-N
XLogP6.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.57
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-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[methyl(piperidin-1-yl)phosphoryl]-1,3-benzothiazole
CID 3404373
2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
CID 25117359
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate
CID 40933134
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole (CID 14783635) is 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole is CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCCCCC1.
What is the InChIKey of 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole?
The InChIKey is LDEIQRSDRLBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O2PS/c1-2-26-27(25,24-15-7-3-4-8-16-24)17-18-11-13-19(14-12-18)22-23-20-9-5-6-10-21(20)28-22/h5-6,9-14H,2-4,7-8,15-17H2,1H3.
What are the key properties of 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole?
2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole has a molecular weight of 414.51 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 14783635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).