2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole

C20H22NO3PS — CID 15738670

IUPAC2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(/C=C/c2nc3ccccc3s2)cc1)OCC
InChIInChI=1S/C20H22NO3PS/c1-3-23-25(22,24-4-2)15-17-11-9-16(10-12-17)13-14-20-21-18-7-5-6-8-19(18)26-20/h5-14H,3-4,15H2,1-2H3/b14-13+
InChIKeyAJDUXEHRFVYYKM-BUHFOSPRSA-N
MW387.44 g/mol
LogP6.23
Rot. Bonds8

About 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 15738670) has the molecular formula C20H22NO3PS and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID15738670
Molecular FormulaC20H22NO3PS
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(/C=C/c2nc3ccccc3s2)cc1)OCC
InChIInChI=1S/C20H22NO3PS/c1-3-23-25(22,24-4-2)15-17-11-9-16(10-12-17)13-14-20-21-18-7-5-6-8-19(18)26-20/h5-14H,3-4,15H2,1-2H3/b14-13+
InChIKeyAJDUXEHRFVYYKM-BUHFOSPRSA-N
XLogP6.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
CID 158148314
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
CID 24828815
CID 24828815
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
CID 101031705
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole (CID 15738670) is 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole is CCOP(=O)(Cc1ccc(/C=C/c2nc3ccccc3s2)cc1)OCC.
What is the InChIKey of 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is AJDUXEHRFVYYKM-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H22NO3PS/c1-3-23-25(22,24-4-2)15-17-11-9-16(10-12-17)13-14-20-21-18-7-5-6-8-19(18)26-20/h5-14H,3-4,15H2,1-2H3/b14-13+.
What are the key properties of 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 387.44 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 15738670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).