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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
2-(3-chlorobenzoyl)indene-1,3-dione
CID 22648334
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
CID 57377710
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone
CID 177478861
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
(3-chlorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203814
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461

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).