3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one

C9H7NO3S — CID 18730791

IUPAC3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one
SMILESC=C1C(=O)c2ccccc2NS1(=O)=O
InChIInChI=1S/C9H7NO3S/c1-6-9(11)7-4-2-3-5-8(7)10-14(6,12)13/h2-5,10H,1H2
InChIKeyRSHTVGIQKIAMSX-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.14
Rot. Bonds

About 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one

3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one (PubChem CID 18730791) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one.

Molecular Properties

Compound Name3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one
PubChem CID18730791
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one
SMILESC=C1C(=O)c2ccccc2NS1(=O)=O
InChIInChI=1S/C9H7NO3S/c1-6-9(11)7-4-2-3-5-8(7)10-14(6,12)13/h2-5,10H,1H2
InChIKeyRSHTVGIQKIAMSX-UHFFFAOYSA-N
XLogP1.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CID 10978163
5H-naphtho[2,3-c][2,1]benzothiazine 6,6-dioxide
CID 13352854
copper;1H-indole-2,3-dione
CID 70626411
1H-quinoline-2,3,4-trione;hydrate
CID 91665944
CID 67714775
CID 67714775
calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 19955421
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one?
The IUPAC name of 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one (CID 18730791) is 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one.
What is the SMILES notation for 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one?
The canonical SMILES for 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one is C=C1C(=O)c2ccccc2NS1(=O)=O.
What is the InChIKey of 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one?
The InChIKey is RSHTVGIQKIAMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-6-9(11)7-4-2-3-5-8(7)10-14(6,12)13/h2-5,10H,1H2.
What are the key properties of 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one?
3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one has a molecular weight of 209.23 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one is sourced from PubChem (CID 18730791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).