3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one

C17H12ClNO4S — CID 91365786

IUPAC3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
SMILESO=C(C=Cc1cccc(Cl)c1)C1NS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO4S/c18-12-5-3-4-11(10-12)8-9-14(20)16-17(21)13-6-1-2-7-15(13)24(22,23)19-16/h1-10,16,19H
InChIKeyFPWRSLXTVDGJNP-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.47
Rot. Bonds3

About 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one

3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one (PubChem CID 91365786) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
PubChem CID91365786
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC Name3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one
SMILESO=C(C=Cc1cccc(Cl)c1)C1NS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO4S/c18-12-5-3-4-11(10-12)8-9-14(20)16-17(21)13-6-1-2-7-15(13)24(22,23)19-16/h1-10,16,19H
InChIKeyFPWRSLXTVDGJNP-UHFFFAOYSA-N
XLogP2.47
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one (CID 91365786) is 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one is O=C(C=Cc1cccc(Cl)c1)C1NS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
The InChIKey is FPWRSLXTVDGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c18-12-5-3-4-11(10-12)8-9-14(20)16-17(21)13-6-1-2-7-15(13)24(22,23)19-16/h1-10,16,19H.
What are the key properties of 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one?
3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one has a molecular weight of 361.81 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)prop-2-enoyl]-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91365786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).