(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one

C16H13ClFNO3S — CID 155967274

IUPAC(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one
SMILESC[C@@H](C(=O)N1Cc2cc(Cl)ccc2S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3S/c1-10(11-2-5-14(18)6-3-11)16(20)19-9-12-8-13(17)4-7-15(12)23(19,21)22/h2-8,10H,9H2,1H3/t10-/m1/s1
InChIKeyRYMQNSOECXLHRV-SNVBAGLBSA-N
MW353.80 g/mol
LogP3.31
Rot. Bonds2

About (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one

(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one (PubChem CID 155967274) has the molecular formula C16H13ClFNO3S and a molecular weight of 353.80 g/mol. Its IUPAC name is (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one
PubChem CID155967274
Molecular FormulaC16H13ClFNO3S
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC Name(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one
SMILESC[C@@H](C(=O)N1Cc2cc(Cl)ccc2S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3S/c1-10(11-2-5-14(18)6-3-11)16(20)19-9-12-8-13(17)4-7-15(12)23(19,21)22/h2-8,10H,9H2,1H3/t10-/m1/s1
InChIKeyRYMQNSOECXLHRV-SNVBAGLBSA-N
XLogP3.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one?
The IUPAC name of (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one (CID 155967274) is (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one is C[C@@H](C(=O)N1Cc2cc(Cl)ccc2S1(=O)=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one?
The InChIKey is RYMQNSOECXLHRV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13ClFNO3S/c1-10(11-2-5-14(18)6-3-11)16(20)19-9-12-8-13(17)4-7-15(12)23(19,21)22/h2-8,10H,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one?
(2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one has a molecular weight of 353.80 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)-2-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 155967274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).