1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone

C15H10ClF2NO3S — CID 167855632

IUPAC1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H10ClF2NO3S/c16-11-2-4-14-10(7-11)8-19(23(14,21)22)15(20)6-9-1-3-12(17)13(18)5-9/h1-5,7H,6,8H2
InChIKeyKCIMXFXSQGACDO-UHFFFAOYSA-N
MW357.77 g/mol
LogP2.89
Rot. Bonds2

About 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone

1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 167855632) has the molecular formula C15H10ClF2NO3S and a molecular weight of 357.77 g/mol. Its IUPAC name is 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone
PubChem CID167855632
Molecular FormulaC15H10ClF2NO3S
Molecular Weight357.77 g/mol
Exact Mass357.00
IUPAC Name1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H10ClF2NO3S/c16-11-2-4-14-10(7-11)8-19(23(14,21)22)15(20)6-9-1-3-12(17)13(18)5-9/h1-5,7H,6,8H2
InChIKeyKCIMXFXSQGACDO-UHFFFAOYSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone (CID 167855632) is 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1Cc2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is KCIMXFXSQGACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NO3S/c16-11-2-4-14-10(7-11)8-19(23(14,21)22)15(20)6-9-1-3-12(17)13(18)5-9/h1-5,7H,6,8H2.
What are the key properties of 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone?
1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 357.77 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 167855632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).