(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone

C15H12ClNO3S2 — CID 177478861

IUPAC(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone
SMILESCN1C(C(=O)c2ccccc2)Sc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H12ClNO3S2/c1-17-15(14(18)10-5-3-2-4-6-10)21-12-9-11(16)7-8-13(12)22(17,19)20/h2-9,15H,1H3
InChIKeyIHOWIWUKRUGPGP-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.28
Rot. Bonds2

About (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone

(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone (PubChem CID 177478861) has the molecular formula C15H12ClNO3S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone
PubChem CID177478861
Molecular FormulaC15H12ClNO3S2
Molecular Weight353.85 g/mol
Exact Mass352.99
IUPAC Name(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone
SMILESCN1C(C(=O)c2ccccc2)Sc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H12ClNO3S2/c1-17-15(14(18)10-5-3-2-4-6-10)21-12-9-11(16)7-8-13(12)22(17,19)20/h2-9,15H,1H3
InChIKeyIHOWIWUKRUGPGP-UHFFFAOYSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone?
The IUPAC name of (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone (CID 177478861) is (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone.
What is the SMILES notation for (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone?
The canonical SMILES for (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone is CN1C(C(=O)c2ccccc2)Sc2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone?
The InChIKey is IHOWIWUKRUGPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S2/c1-17-15(14(18)10-5-3-2-4-6-10)21-12-9-11(16)7-8-13(12)22(17,19)20/h2-9,15H,1H3.
What are the key properties of (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone?
(6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone has a molecular weight of 353.85 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methyl-1,1-dioxo-3H-1λ6,4,2-benzodithiazin-3-yl)-phenylmethanone is sourced from PubChem (CID 177478861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).