3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C24H19Cl2FN2O2S2 — CID 156850214

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN2O2S2/c1-12(2)9-20-21(14-5-8-16(25)17(26)10-14)29-24(33-20)28-18-11-19(32-22(18)23(30)31)13-3-6-15(27)7-4-13/h3-8,10-12H,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHMTQIRIWFVZKSK-UHFFFAOYSA-N
MW521.47 g/mol
LogP8.62
Rot. Bonds7

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 156850214) has the molecular formula C24H19Cl2FN2O2S2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID156850214
Molecular FormulaC24H19Cl2FN2O2S2
Molecular Weight521.47 g/mol
Exact Mass520.02
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN2O2S2/c1-12(2)9-20-21(14-5-8-16(25)17(26)10-14)29-24(33-20)28-18-11-19(32-22(18)23(30)31)13-3-6-15(27)7-4-13/h3-8,10-12H,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHMTQIRIWFVZKSK-UHFFFAOYSA-N
XLogP8.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
CID 156849389
methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
CID 167489359
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
CID 156849001
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952
sodium;4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carbonitrile;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;3-fluoropyridine-2-carbonitrile;hydroxide
CID 167613634
lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide
CID 167692077
[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate
CID 166023428
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643
2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid
CID 156849580
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
CID 166727668

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 156850214) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is CC(C)Cc1sc(Nc2cc(-c3ccc(F)cc3)sc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is HMTQIRIWFVZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2S2/c1-12(2)9-20-21(14-5-8-16(25)17(26)10-14)29-24(33-20)28-18-11-19(32-22(18)23(30)31)13-3-6-15(27)7-4-13/h3-8,10-12H,9H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 521.47 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 156850214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).