2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid

C19H20FNO7S — CID 25011321

IUPAC2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCOc1cc(CN2[C@@H](CC(=O)O)c3cc(F)ccc3S2(=O)=O)cc(OC)c1OC
InChIInChI=1S/C19H20FNO7S/c1-26-15-6-11(7-16(27-2)19(15)28-3)10-21-14(9-18(22)23)13-8-12(20)4-5-17(13)29(21,24)25/h4-8,14H,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyOFGVYPOXMDMVQH-AWEZNQCLSA-N
MW425.43 g/mol
LogP2.57
Rot. Bonds7

About 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 25011321) has the molecular formula C19H20FNO7S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID25011321
Molecular FormulaC19H20FNO7S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCOc1cc(CN2[C@@H](CC(=O)O)c3cc(F)ccc3S2(=O)=O)cc(OC)c1OC
InChIInChI=1S/C19H20FNO7S/c1-26-15-6-11(7-16(27-2)19(15)28-3)10-21-14(9-18(22)23)13-8-12(20)4-5-17(13)29(21,24)25/h4-8,14H,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyOFGVYPOXMDMVQH-AWEZNQCLSA-N
XLogP2.57
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid 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 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid (CID 25011321) is 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid is COc1cc(CN2[C@@H](CC(=O)O)c3cc(F)ccc3S2(=O)=O)cc(OC)c1OC.
What is the InChIKey of 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is OFGVYPOXMDMVQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20FNO7S/c1-26-15-6-11(7-16(27-2)19(15)28-3)10-21-14(9-18(22)23)13-8-12(20)4-5-17(13)29(21,24)25/h4-8,14H,9-10H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 425.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-fluoro-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 25011321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).