[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C22H15Cl2F3N4O3S — CID 4302998

IUPAC[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C22H15Cl2F3N4O3S/c1-11(19(33)30-21-29-16(10-35-21)12-6-7-13(23)14(24)8-12)34-18(32)9-31-17-5-3-2-4-15(17)28-20(31)22(25,26)27/h2-8,10-11H,9H2,1H3,(H,29,30,33)
InChIKeyQPLFJJGOUHNGGP-UHFFFAOYSA-N
MW543.35 g/mol
LogP6.06
Rot. Bonds6

About [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 4302998) has the molecular formula C22H15Cl2F3N4O3S and a molecular weight of 543.35 g/mol. Its IUPAC name is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID4302998
Molecular FormulaC22H15Cl2F3N4O3S
Molecular Weight543.35 g/mol
Exact Mass542.02
IUPAC Name[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C22H15Cl2F3N4O3S/c1-11(19(33)30-21-29-16(10-35-21)12-6-7-13(23)14(24)8-12)34-18(32)9-31-17-5-3-2-4-15(17)28-20(31)22(25,26)27/h2-8,10-11H,9H2,1H3,(H,29,30,33)
InChIKeyQPLFJJGOUHNGGP-UHFFFAOYSA-N
XLogP6.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.35
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622589
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26176224
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6186113
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42978319
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 16532959
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 26057932
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pentanoate
CID 7790378
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 2412896

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 4302998) is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is QPLFJJGOUHNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O3S/c1-11(19(33)30-21-29-16(10-35-21)12-6-7-13(23)14(24)8-12)34-18(32)9-31-17-5-3-2-4-15(17)28-20(31)22(25,26)27/h2-8,10-11H,9H2,1H3,(H,29,30,33).
What are the key properties of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 543.35 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 4302998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).