ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C16H15N3O3S2 — CID 2571299

IUPACethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C16H15N3O3S2/c1-2-22-15(21)7-13-9-23-16(19-13)24-10-14(20)18-12-5-3-4-11(6-12)8-17/h3-6,9H,2,7,10H2,1H3,(H,18,20)
InChIKeyFTQZHBPNJQFFIQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 2571299) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID2571299
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Nameethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C16H15N3O3S2/c1-2-22-15(21)7-13-9-23-16(19-13)24-10-14(20)18-12-5-3-4-11(6-12)8-17/h3-6,9H,2,7,10H2,1H3,(H,18,20)
InChIKeyFTQZHBPNJQFFIQ-UHFFFAOYSA-N
XLogP2.85
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 2571299) is ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is FTQZHBPNJQFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-2-22-15(21)7-13-9-23-16(19-13)24-10-14(20)18-12-5-3-4-11(6-12)8-17/h3-6,9H,2,7,10H2,1H3,(H,18,20).
What are the key properties of ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 361.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2571299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).