6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C23H29FN3O6PS — CID 135352591

IUPAC6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOP(=O)(OCC)c1ccc2c(c1)S(=O)(=O)N=C2N(CC(C)C)/N=C/c1ccc(F)c(OC)c1
InChIInChI=1S/C23H29FN3O6PS/c1-6-32-34(28,33-7-2)18-9-10-19-22(13-18)35(29,30)26-23(19)27(15-16(3)4)25-14-17-8-11-20(24)21(12-17)31-5/h8-14,16H,6-7,15H2,1-5H3/b25-14+
InChIKeyRVAOINOKUORANR-AFUMVMLFSA-N
MW525.54 g/mol
LogP4.17
Rot. Bonds10

About 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine

6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352591) has the molecular formula C23H29FN3O6PS and a molecular weight of 525.54 g/mol. Its IUPAC name is 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352591
Molecular FormulaC23H29FN3O6PS
Molecular Weight525.54 g/mol
Exact Mass525.15
IUPAC Name6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOP(=O)(OCC)c1ccc2c(c1)S(=O)(=O)N=C2N(CC(C)C)/N=C/c1ccc(F)c(OC)c1
InChIInChI=1S/C23H29FN3O6PS/c1-6-32-34(28,33-7-2)18-9-10-19-22(13-18)35(29,30)26-23(19)27(15-16(3)4)25-14-17-8-11-20(24)21(12-17)31-5/h8-14,16H,6-7,15H2,1-5H3/b25-14+
InChIKeyRVAOINOKUORANR-AFUMVMLFSA-N
XLogP4.17
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352591) is 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is CCOP(=O)(OCC)c1ccc2c(c1)S(=O)(=O)N=C2N(CC(C)C)/N=C/c1ccc(F)c(OC)c1.
What is the InChIKey of 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is RVAOINOKUORANR-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H29FN3O6PS/c1-6-32-34(28,33-7-2)18-9-10-19-22(13-18)35(29,30)26-23(19)27(15-16(3)4)25-14-17-8-11-20(24)21(12-17)31-5/h8-14,16H,6-7,15H2,1-5H3/b25-14+.
What are the key properties of 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 525.54 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diethoxyphosphoryl-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).