2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid

C25H16ClF2NO3S — CID 57404471

IUPAC2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C25H16ClF2NO3S/c26-18-8-5-15(6-9-18)23(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-16(4-2-14)24-29-22(13-33-24)25(31)32/h1-10,12-13,19H,11H2,(H,31,32)
InChIKeyDZKVNDNBZNCDGL-UHFFFAOYSA-N
MW483.92 g/mol
LogP6.65
Rot. Bonds7

About 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57404471) has the molecular formula C25H16ClF2NO3S and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57404471
Molecular FormulaC25H16ClF2NO3S
Molecular Weight483.92 g/mol
Exact Mass483.05
IUPAC Name2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C25H16ClF2NO3S/c26-18-8-5-15(6-9-18)23(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-16(4-2-14)24-29-22(13-33-24)25(31)32/h1-10,12-13,19H,11H2,(H,31,32)
InChIKeyDZKVNDNBZNCDGL-UHFFFAOYSA-N
XLogP6.65
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

Thiazole, 27
CID 22496384
2-[4-[3-(3,4-Difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 70685416
2-[4-(3-Oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 70689620
2-(4-Benzoylphenyl)thiazole-4-carboxylic acid
CID 54275593
2-(4-Chloro-2-fluorophenyl)thiazole-4-carboxylic acid
CID 63082765
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CID 159499091
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 8826944
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832425
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853806
4-[2-(4-Chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 42638095
2-(4-Chloro-3-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 61652887
4-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 12070659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 57404471) is 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)n1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DZKVNDNBZNCDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2NO3S/c26-18-8-5-15(6-9-18)23(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-16(4-2-14)24-29-22(13-33-24)25(31)32/h1-10,12-13,19H,11H2,(H,31,32).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 483.92 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57404471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).