ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

C17H17N3O2S3 — CID 24680091

IUPACethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2csc(Nc3ccccc3)n2)n1
InChIInChI=1S/C17H17N3O2S3/c1-2-22-15(21)8-13-9-24-17(20-13)25-11-14-10-23-16(19-14)18-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,18,19)
InChIKeyWJZWIZPQEKGALW-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.74
Rot. Bonds8

About ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 24680091) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID24680091
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Nameethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2csc(Nc3ccccc3)n2)n1
InChIInChI=1S/C17H17N3O2S3/c1-2-22-15(21)8-13-9-24-17(20-13)25-11-14-10-23-16(19-14)18-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,18,19)
InChIKeyWJZWIZPQEKGALW-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413
ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 8590634
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-(4-propylanilino)-1,3-thiazol-4-yl]acetate
CID 80574423
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
ethyl 2-[2-[2-(dimethylamino)anilino]-1,3-thiazol-4-yl]acetate
CID 106760974
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 30940427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 24680091) is ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCc2csc(Nc3ccccc3)n2)n1.
What is the InChIKey of ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is WJZWIZPQEKGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c1-2-22-15(21)8-13-9-24-17(20-13)25-11-14-10-23-16(19-14)18-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 391.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24680091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).