[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid

C12H15Cl2N2O5PS2 — CID 87533362

IUPAC[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid
SMILESO=P(O)(O)CNSc1nc2cc(OCCCl)c(OCCCl)cc2s1
InChIInChI=1S/C12H15Cl2N2O5PS2/c13-1-3-20-9-5-8-11(6-10(9)21-4-2-14)23-12(16-8)24-15-7-22(17,18)19/h5-6,15H,1-4,7H2,(H2,17,18,19)
InChIKeyNWILVWDVHWGIHL-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.26
Rot. Bonds10

About [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid

[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid (PubChem CID 87533362) has the molecular formula C12H15Cl2N2O5PS2 and a molecular weight of 433.28 g/mol. Its IUPAC name is [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid
PubChem CID87533362
Molecular FormulaC12H15Cl2N2O5PS2
Molecular Weight433.28 g/mol
Exact Mass431.95
IUPAC Name[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid
SMILESO=P(O)(O)CNSc1nc2cc(OCCCl)c(OCCCl)cc2s1
InChIInChI=1S/C12H15Cl2N2O5PS2/c13-1-3-20-9-5-8-11(6-10(9)21-4-2-14)23-12(16-8)24-15-7-22(17,18)19/h5-6,15H,1-4,7H2,(H2,17,18,19)
InChIKeyNWILVWDVHWGIHL-UHFFFAOYSA-N
XLogP3.26
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid?
The IUPAC name of [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid (CID 87533362) is [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid.
What is the SMILES notation for [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid?
The canonical SMILES for [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid is O=P(O)(O)CNSc1nc2cc(OCCCl)c(OCCCl)cc2s1.
What is the InChIKey of [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid?
The InChIKey is NWILVWDVHWGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N2O5PS2/c13-1-3-20-9-5-8-11(6-10(9)21-4-2-14)23-12(16-8)24-15-7-22(17,18)19/h5-6,15H,1-4,7H2,(H2,17,18,19).
What are the key properties of [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid?
[[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid has a molecular weight of 433.28 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,6-bis(2-chloroethoxy)-1,3-benzothiazol-2-yl]sulfanylamino]methylphosphonic acid is sourced from PubChem (CID 87533362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).