2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

C25H21Cl2F3N2O6S — CID 59507385

IUPAC2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N2O6S/c1-13(17-7-5-15(11-19(17)26)38-16-6-8-18(23(33)34)20(27)12-16)24(35,25(28,29)30)14-4-9-21-22(10-14)32(3)39(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1
InChIKeyAVNSZVVADZEKEG-RZFZLAGVSA-N
MW605.42 g/mol
LogP6.17
Rot. Bonds6

About 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 59507385) has the molecular formula C25H21Cl2F3N2O6S and a molecular weight of 605.42 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID59507385
Molecular FormulaC25H21Cl2F3N2O6S
Molecular Weight605.42 g/mol
Exact Mass604.04
IUPAC Name2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N2O6S/c1-13(17-7-5-15(11-19(17)26)38-16-6-8-18(23(33)34)20(27)12-16)24(35,25(28,29)30)14-4-9-21-22(10-14)32(3)39(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1
InChIKeyAVNSZVVADZEKEG-RZFZLAGVSA-N
XLogP6.17
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.42
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-chloro-4-[3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 75240250
4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid
CID 59507398
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46927243
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 66699365
2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 91569534
5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66697218
2-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
CID 59507405
4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
CID 66697324
5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 59508757

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 59507385) is 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is C[C@@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is AVNSZVVADZEKEG-RZFZLAGVSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O6S/c1-13(17-7-5-15(11-19(17)26)38-16-6-8-18(23(33)34)20(27)12-16)24(35,25(28,29)30)14-4-9-21-22(10-14)32(3)39(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1.
What are the key properties of 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 605.42 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59507385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).