[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

C20H19ClN2O5S — CID 53125669

IUPAC[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-27-16-5-3-15(4-6-16)23-13-19(20(24)22-8-10-28-11-9-22)29(25,26)18-7-2-14(21)12-17(18)23/h2-7,12-13H,8-11H2,1H3
InChIKeyMOTKMXMOCDJBAM-UHFFFAOYSA-N
MW434.90 g/mol
LogP2.97
Rot. Bonds3

About [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 53125669) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
PubChem CID53125669
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-27-16-5-3-15(4-6-16)23-13-19(20(24)22-8-10-28-11-9-22)29(25,26)18-7-2-14(21)12-17(18)23/h2-7,12-13H,8-11H2,1H3
InChIKeyMOTKMXMOCDJBAM-UHFFFAOYSA-N
XLogP2.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 91887055
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 46390736
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184633
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 93491702
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42994850
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
CID 13255895
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 1094305

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (CID 53125669) is [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is COc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1.
What is the InChIKey of [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is MOTKMXMOCDJBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-27-16-5-3-15(4-6-16)23-13-19(20(24)22-8-10-28-11-9-22)29(25,26)18-7-2-14(21)12-17(18)23/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 434.90 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53125669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).