3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid

C22H16ClF3N2O2S2 — CID 156849048

IUPAC3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1sc(Nc2c(C(=O)O)sc3ccccc23)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O2S2/c1-10(2)18-16(11-7-8-14(23)13(9-11)22(24,25)26)27-21(32-18)28-17-12-5-3-4-6-15(12)31-19(17)20(29)30/h3-10H,1-2H3,(H,27,28)(H,29,30)
InChIKeyWKKRAANQBVZYSE-UHFFFAOYSA-N
MW496.96 g/mol
LogP8.26
Rot. Bonds5

About 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 156849048) has the molecular formula C22H16ClF3N2O2S2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid
PubChem CID156849048
Molecular FormulaC22H16ClF3N2O2S2
Molecular Weight496.96 g/mol
Exact Mass496.03
IUPAC Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1sc(Nc2c(C(=O)O)sc3ccccc23)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O2S2/c1-10(2)18-16(11-7-8-14(23)13(9-11)22(24,25)26)27-21(32-18)28-17-12-5-3-4-6-15(12)31-19(17)20(29)30/h3-10H,1-2H3,(H,27,28)(H,29,30)
InChIKeyWKKRAANQBVZYSE-UHFFFAOYSA-N
XLogP8.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid (CID 156849048) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid is CC(C)c1sc(Nc2c(C(=O)O)sc3ccccc23)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WKKRAANQBVZYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O2S2/c1-10(2)18-16(11-7-8-14(23)13(9-11)22(24,25)26)27-21(32-18)28-17-12-5-3-4-6-15(12)31-19(17)20(29)30/h3-10H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid?
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 496.96 g/mol, XLogP of 8.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 156849048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).