6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole

C12H15BrNO4PS — CID 142649801

IUPAC6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole
SMILESCCOP(=O)(COc1cc(Br)cc2scnc12)OCC
InChIInChI=1S/C12H15BrNO4PS/c1-3-17-19(15,18-4-2)8-16-10-5-9(13)6-11-12(10)14-7-20-11/h5-7H,3-4,8H2,1-2H3
InChIKeyATVKFSLREQZWLV-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.66
Rot. Bonds7

About 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole

6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole (PubChem CID 142649801) has the molecular formula C12H15BrNO4PS and a molecular weight of 380.20 g/mol. Its IUPAC name is 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole
PubChem CID142649801
Molecular FormulaC12H15BrNO4PS
Molecular Weight380.20 g/mol
Exact Mass378.96
IUPAC Name6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole
SMILESCCOP(=O)(COc1cc(Br)cc2scnc12)OCC
InChIInChI=1S/C12H15BrNO4PS/c1-3-17-19(15,18-4-2)8-16-10-5-9(13)6-11-12(10)14-7-20-11/h5-7H,3-4,8H2,1-2H3
InChIKeyATVKFSLREQZWLV-UHFFFAOYSA-N
XLogP4.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-methoxy-1,3-benzothiazole
CID 130937417
1-bromo-3-(diethoxyphosphorylmethoxy)benzene
CID 156817200
4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
CID 171779196
6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine
CID 141029067
3-(diethoxyphosphorylmethoxy)-4-methylaniline
CID 59810332
4,6-dimethoxy-1,3-benzothiazole
CID 54409935
4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
CID 59810072
2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
CID 25117359
6-bromo-4-ethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549346
5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
CID 59132381
2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
CID 89108907
3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107152

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole?
The IUPAC name of 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole (CID 142649801) is 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole is CCOP(=O)(COc1cc(Br)cc2scnc12)OCC.
What is the InChIKey of 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole?
The InChIKey is ATVKFSLREQZWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrNO4PS/c1-3-17-19(15,18-4-2)8-16-10-5-9(13)6-11-12(10)14-7-20-11/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole?
6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole has a molecular weight of 380.20 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole is sourced from PubChem (CID 142649801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).