[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C21H16ClN5O3S2 — CID 43046912

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H16ClN5O3S2/c22-15-3-6-19(27-12-23-11-25-27)18(7-15)26-20(28)8-30-21(29)14-1-4-17(5-2-14)32-10-16-9-31-13-24-16/h1-7,9,11-13H,8,10H2,(H,26,28)
InChIKeyJONGFJQTAYIHFI-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.47
Rot. Bonds8

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 43046912) has the molecular formula C21H16ClN5O3S2 and a molecular weight of 485.98 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID43046912
Molecular FormulaC21H16ClN5O3S2
Molecular Weight485.98 g/mol
Exact Mass485.04
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H16ClN5O3S2/c22-15-3-6-19(27-12-23-11-25-27)18(7-15)26-20(28)8-30-21(29)14-1-4-17(5-2-14)32-10-16-9-31-13-24-16/h1-7,9,11-13H,8,10H2,(H,26,28)
InChIKeyJONGFJQTAYIHFI-UHFFFAOYSA-N
XLogP4.47
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694688
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30604792
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406157
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate
CID 155948373
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 43046912) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is O=C(COC(=O)c1ccc(SCc2cscn2)cc1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is JONGFJQTAYIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S2/c22-15-3-6-19(27-12-23-11-25-27)18(7-15)26-20(28)8-30-21(29)14-1-4-17(5-2-14)32-10-16-9-31-13-24-16/h1-7,9,11-13H,8,10H2,(H,26,28).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 485.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 43046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).