(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine

C16H13Cl2N3O2S — CID 139085284

IUPAC(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine
SMILESCN1c2ccccc2/C(=N/N=C/c2ccc(Cl)cc2)[C@H](Cl)S1(=O)=O
InChIInChI=1S/C16H13Cl2N3O2S/c1-21-14-5-3-2-4-13(14)15(16(18)24(21,22)23)20-19-10-11-6-8-12(17)9-7-11/h2-10,16H,1H3/b19-10+,20-15-/t16-/m1/s1
InChIKeyQZRHBQJWIBGSJI-VSIZLWEMSA-N
MW382.27 g/mol
LogP3.51
Rot. Bonds2

About (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine

(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine (PubChem CID 139085284) has the molecular formula C16H13Cl2N3O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine.

Molecular Properties

Compound Name(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine
PubChem CID139085284
Molecular FormulaC16H13Cl2N3O2S
Molecular Weight382.27 g/mol
Exact Mass381.01
IUPAC Name(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine
SMILESCN1c2ccccc2/C(=N/N=C/c2ccc(Cl)cc2)[C@H](Cl)S1(=O)=O
InChIInChI=1S/C16H13Cl2N3O2S/c1-21-14-5-3-2-4-13(14)15(16(18)24(21,22)23)20-19-10-11-6-8-12(17)9-7-11/h2-10,16H,1H3/b19-10+,20-15-/t16-/m1/s1
InChIKeyQZRHBQJWIBGSJI-VSIZLWEMSA-N
XLogP3.51
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine?
The IUPAC name of (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine (CID 139085284) is (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine.
What is the SMILES notation for (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine?
The canonical SMILES for (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine is CN1c2ccccc2/C(=N/N=C/c2ccc(Cl)cc2)[C@H](Cl)S1(=O)=O.
What is the InChIKey of (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine?
The InChIKey is QZRHBQJWIBGSJI-VSIZLWEMSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S/c1-21-14-5-3-2-4-13(14)15(16(18)24(21,22)23)20-19-10-11-6-8-12(17)9-7-11/h2-10,16H,1H3/b19-10+,20-15-/t16-/m1/s1.
What are the key properties of (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine?
(E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine has a molecular weight of 382.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-chloro-N-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-imine is sourced from PubChem (CID 139085284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).