6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one

C19H17Cl2N3OS — CID 134131195

IUPAC6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2N3OS/c20-14-3-1-13(2-4-14)12-23-7-9-24(10-8-23)19-22-18(25)16-11-15(21)5-6-17(16)26-19/h1-6,11H,7-10,12H2
InChIKeySKARATQJVMFXMM-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.29
Rot. Bonds3

About 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one

6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one (PubChem CID 134131195) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one
PubChem CID134131195
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2N3OS/c20-14-3-1-13(2-4-14)12-23-7-9-24(10-8-23)19-22-18(25)16-11-15(21)5-6-17(16)26-19/h1-6,11H,7-10,12H2
InChIKeySKARATQJVMFXMM-UHFFFAOYSA-N
XLogP4.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one?
The IUPAC name of 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one (CID 134131195) is 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one.
What is the SMILES notation for 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one?
The canonical SMILES for 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one is O=c1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one?
The InChIKey is SKARATQJVMFXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c20-14-3-1-13(2-4-14)12-23-7-9-24(10-8-23)19-22-18(25)16-11-15(21)5-6-17(16)26-19/h1-6,11H,7-10,12H2.
What are the key properties of 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one?
6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one has a molecular weight of 406.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazin-4-one is sourced from PubChem (CID 134131195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).