[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C22H18ClN3O3S2 — CID 43042712

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1
InChIInChI=1S/C22H18ClN3O3S2/c1-13(21(27)26-17-6-3-16(10-24)20(23)9-17)29-22(28)15-4-7-19(8-5-15)31-12-18-11-30-14(2)25-18/h3-9,11,13H,12H2,1-2H3,(H,26,27)
InChIKeyCDYPVXPTPWRYFN-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.45
Rot. Bonds7

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 43042712) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID43042712
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1
InChIInChI=1S/C22H18ClN3O3S2/c1-13(21(27)26-17-6-3-16(10-24)20(23)9-17)29-22(28)15-4-7-19(8-5-15)31-12-18-11-30-14(2)25-18/h3-9,11,13H,12H2,1-2H3,(H,26,27)
InChIKeyCDYPVXPTPWRYFN-UHFFFAOYSA-N
XLogP5.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
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CID 43042705
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
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[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 51617067
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993877
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112804
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 43042712) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OC(C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is CDYPVXPTPWRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-13(21(27)26-17-6-3-16(10-24)20(23)9-17)29-22(28)15-4-7-19(8-5-15)31-12-18-11-30-14(2)25-18/h3-9,11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 471.99 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 43042712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).