1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone

C20H14ClN3O3S — CID 11502469

IUPAC1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4Cl)ccc32)cc1
InChIInChI=1S/C20H14ClN3O3S/c1-12(25)13-4-7-15(8-5-13)23-20-16-9-6-14(11-18(16)28(26,27)24-20)19-17(21)3-2-10-22-19/h2-11H,1H3,(H,23,24)
InChIKeyBYZDNBOJONJXRY-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone

1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone (PubChem CID 11502469) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone
PubChem CID11502469
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4Cl)ccc32)cc1
InChIInChI=1S/C20H14ClN3O3S/c1-12(25)13-4-7-15(8-5-13)23-20-16-9-6-14(11-18(16)28(26,27)24-20)19-17(21)3-2-10-22-19/h2-11H,1H3,(H,23,24)
InChIKeyBYZDNBOJONJXRY-UHFFFAOYSA-N
XLogP4.17
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone (CID 11502469) is 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone is CC(=O)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4Cl)ccc32)cc1.
What is the InChIKey of 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone?
The InChIKey is BYZDNBOJONJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-12(25)13-4-7-15(8-5-13)23-20-16-9-6-14(11-18(16)28(26,27)24-20)19-17(21)3-2-10-22-19/h2-11H,1H3,(H,23,24).
What are the key properties of 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone?
1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone has a molecular weight of 411.87 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 11502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).