(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C18H15Cl2NO3S — CID 8921354

IUPAC(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO3S/c19-13-4-3-5-14(20)12(13)10-24-18(23)8-9-21-15-6-1-2-7-16(15)25-11-17(21)22/h1-7H,8-11H2
InChIKeyJKHHZUVLVXGBLG-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.57
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921354) has the molecular formula C18H15Cl2NO3S and a molecular weight of 396.30 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921354
Molecular FormulaC18H15Cl2NO3S
Molecular Weight396.30 g/mol
Exact Mass395.01
IUPAC Name(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO3S/c19-13-4-3-5-14(20)12(13)10-24-18(23)8-9-21-15-6-1-2-7-16(15)25-11-17(21)22/h1-7H,8-11H2
InChIKeyJKHHZUVLVXGBLG-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922685
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921299
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922783
(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921925

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921354) is (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is O=C(CCN1C(=O)CSc2ccccc21)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is JKHHZUVLVXGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3S/c19-13-4-3-5-14(20)12(13)10-24-18(23)8-9-21-15-6-1-2-7-16(15)25-11-17(21)22/h1-7H,8-11H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 396.30 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).