[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

C19H15Cl3N2O4S — CID 91887055

IUPAC[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1
InChIInChI=1S/C19H15Cl3N2O4S/c20-12-1-4-17-16(9-12)24(13-2-3-14(21)15(22)10-13)11-18(29(17,26)27)19(25)23-5-7-28-8-6-23/h1-4,9-11H,5-8H2
InChIKeyGIQZITMDKNKEEL-UHFFFAOYSA-N
MW473.77 g/mol
LogP4.27
Rot. Bonds2

About [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone

[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 91887055) has the molecular formula C19H15Cl3N2O4S and a molecular weight of 473.77 g/mol. Its IUPAC name is [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
PubChem CID91887055
Molecular FormulaC19H15Cl3N2O4S
Molecular Weight473.77 g/mol
Exact Mass471.98
IUPAC Name[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1
InChIInChI=1S/C19H15Cl3N2O4S/c20-12-1-4-17-16(9-12)24(13-2-3-14(21)15(22)10-13)11-18(29(17,26)27)19(25)23-5-7-28-8-6-23/h1-4,9-11H,5-8H2
InChIKeyGIQZITMDKNKEEL-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125669
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 46390736
[4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125597
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
[5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 5128071
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
[5-amino-1-(4-chlorophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 82188848
2-chloro-2-(2,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 62226501
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
(2-amino-5-chlorophenyl)-morpholin-4-ylmethanone
CID 16776415
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone (CID 91887055) is [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is O=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1.
What is the InChIKey of [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is GIQZITMDKNKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O4S/c20-12-1-4-17-16(9-12)24(13-2-3-14(21)15(22)10-13)11-18(29(17,26)27)19(25)23-5-7-28-8-6-23/h1-4,9-11H,5-8H2.
What are the key properties of [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone?
[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 473.77 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91887055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).