3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C16H12ClNO4S — CID 91498228

IUPAC3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cccc(Cl)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12ClNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3
InChIKeyFCEGASNSRGNOIE-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.41
Rot. Bonds2

About 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91498228) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID91498228
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC Name3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cccc(Cl)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12ClNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3
InChIKeyFCEGASNSRGNOIE-UHFFFAOYSA-N
XLogP2.41
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 91498228) is 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2cccc(Cl)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is FCEGASNSRGNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c1-18-14(15(19)10-5-4-6-11(17)9-10)16(20)12-7-2-3-8-13(12)23(18,21)22/h2-9,14H,1H3.
What are the key properties of 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 349.80 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91498228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).