(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C16H10Cl3NO3S — CID 32990174

IUPAC(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3NO3S/c17-9-5-10(18)16(11(19)6-9)23-15(22)7-20-12-3-1-2-4-13(12)24-8-14(20)21/h1-6H,7-8H2
InChIKeyYSNMXBNGYQWNBV-UHFFFAOYSA-N
MW402.69 g/mol
LogP4.69
Rot. Bonds3

About (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 32990174) has the molecular formula C16H10Cl3NO3S and a molecular weight of 402.69 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID32990174
Molecular FormulaC16H10Cl3NO3S
Molecular Weight402.69 g/mol
Exact Mass400.94
IUPAC Name(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3NO3S/c17-9-5-10(18)16(11(19)6-9)23-15(22)7-20-12-3-1-2-4-13(12)24-8-14(20)21/h1-6H,7-8H2
InChIKeyYSNMXBNGYQWNBV-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673734
[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 96523603
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379674
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379673
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18196008
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 32990174) is (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(CN1C(=O)CSc2ccccc21)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is YSNMXBNGYQWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3S/c17-9-5-10(18)16(11(19)6-9)23-15(22)7-20-12-3-1-2-4-13(12)24-8-14(20)21/h1-6H,7-8H2.
What are the key properties of (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 402.69 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 32990174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).