ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C12H13N3O3S3 — CID 24979058

IUPACethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2nccs2)n1
InChIInChI=1S/C12H13N3O3S3/c1-2-18-10(17)5-8-6-20-12(14-8)21-7-9(16)15-11-13-3-4-19-11/h3-4,6H,2,5,7H2,1H3,(H,13,15,16)
InChIKeyWMWMFRVCUKRZTP-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.44
Rot. Bonds7

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

ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 24979058) has the molecular formula C12H13N3O3S3 and a molecular weight of 343.46 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID24979058
Molecular FormulaC12H13N3O3S3
Molecular Weight343.46 g/mol
Exact Mass343.01
IUPAC Nameethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2nccs2)n1
InChIInChI=1S/C12H13N3O3S3/c1-2-18-10(17)5-8-6-20-12(14-8)21-7-9(16)15-11-13-3-4-19-11/h3-4,6H,2,5,7H2,1H3,(H,13,15,16)
InChIKeyWMWMFRVCUKRZTP-UHFFFAOYSA-N
XLogP2.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 24979058) is ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)Nc2nccs2)n1.
What is the InChIKey of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is WMWMFRVCUKRZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S3/c1-2-18-10(17)5-8-6-20-12(14-8)21-7-9(16)15-11-13-3-4-19-11/h3-4,6H,2,5,7H2,1H3,(H,13,15,16).
What are the key properties of ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 343.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24979058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).