6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine

C13H18ClN2O4PS — CID 87625397

IUPAC6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(COc1cc(Cl)c(C)c2sc(N)nc12)OCC
InChIInChI=1S/C13H18ClN2O4PS/c1-4-19-21(17,20-5-2)7-18-10-6-9(14)8(3)12-11(10)16-13(15)22-12/h6H,4-5,7H2,1-3H3,(H2,15,16)
InChIKeyATFDHDFRYPOREA-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.44
Rot. Bonds7

About 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine

6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine (PubChem CID 87625397) has the molecular formula C13H18ClN2O4PS and a molecular weight of 364.79 g/mol. Its IUPAC name is 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine
PubChem CID87625397
Molecular FormulaC13H18ClN2O4PS
Molecular Weight364.79 g/mol
Exact Mass364.04
IUPAC Name6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(COc1cc(Cl)c(C)c2sc(N)nc12)OCC
InChIInChI=1S/C13H18ClN2O4PS/c1-4-19-21(17,20-5-2)7-18-10-6-9(14)8(3)12-11(10)16-13(15)22-12/h6H,4-5,7H2,1-3H3,(H2,15,16)
InChIKeyATFDHDFRYPOREA-UHFFFAOYSA-N
XLogP4.44
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine (CID 87625397) is 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine is CCOP(=O)(COc1cc(Cl)c(C)c2sc(N)nc12)OCC.
What is the InChIKey of 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine?
The InChIKey is ATFDHDFRYPOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN2O4PS/c1-4-19-21(17,20-5-2)7-18-10-6-9(14)8(3)12-11(10)16-13(15)22-12/h6H,4-5,7H2,1-3H3,(H2,15,16).
What are the key properties of 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine?
6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine has a molecular weight of 364.79 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(diethoxyphosphorylmethoxy)-7-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).