5-[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]phenyl]-2-fluorobenzoic acid

C25H21ClF4N2O5S — CID 59507322

IUPAC5-[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]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F
InChIInChI=1S/C25H21ClF4N2O5S/c1-13(17-7-4-15(11-19(17)26)14-5-8-20(27)18(10-14)23(33)34)24(35,25(28,29)30)16-6-9-21-22(12-16)32(3)38(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1
InChIKeyMKUSFZWQZHOBLJ-RZFZLAGVSA-N
MW572.96 g/mol
LogP5.53
Rot. Bonds5

About 5-[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]phenyl]-2-fluorobenzoic acid

5-[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]phenyl]-2-fluorobenzoic acid (PubChem CID 59507322) has the molecular formula C25H21ClF4N2O5S and a molecular weight of 572.96 g/mol. Its IUPAC name is 5-[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]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[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]phenyl]-2-fluorobenzoic acid
PubChem CID59507322
Molecular FormulaC25H21ClF4N2O5S
Molecular Weight572.96 g/mol
Exact Mass572.08
IUPAC Name5-[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]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F
InChIInChI=1S/C25H21ClF4N2O5S/c1-13(17-7-4-15(11-19(17)26)14-5-8-20(27)18(10-14)23(33)34)24(35,25(28,29)30)16-6-9-21-22(12-16)32(3)38(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1
InChIKeyMKUSFZWQZHOBLJ-RZFZLAGVSA-N
XLogP5.53
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[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]phenyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[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]phenyl]-2-fluorobenzoic acid (CID 59507322) is 5-[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]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[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]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[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]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)S(=O)(=O)N2C)C(F)(F)F.
What is the InChIKey of 5-[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]phenyl]-2-fluorobenzoic acid?
The InChIKey is MKUSFZWQZHOBLJ-RZFZLAGVSA-N. The full InChI is InChI=1S/C25H21ClF4N2O5S/c1-13(17-7-4-15(11-19(17)26)14-5-8-20(27)18(10-14)23(33)34)24(35,25(28,29)30)16-6-9-21-22(12-16)32(3)38(36,37)31(21)2/h4-13,35H,1-3H3,(H,33,34)/t13-,24-/m0/s1.
What are the key properties of 5-[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]phenyl]-2-fluorobenzoic acid?
5-[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]phenyl]-2-fluorobenzoic acid has a molecular weight of 572.96 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59507322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).