ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

C17H17N3O3S3 — CID 2571080

IUPACethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C17H17N3O3S3/c1-2-23-13(21)6-9-7-24-17(18-9)25-8-12-19-15(22)14-10-4-3-5-11(10)26-16(14)20-12/h7H,2-6,8H2,1H3,(H,19,20,22)
InChIKeyDEVOXEAJVSWVED-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.33
Rot. Bonds6

About ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 2571080) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID2571080
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC Nameethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C17H17N3O3S3/c1-2-23-13(21)6-9-7-24-17(18-9)25-8-12-19-15(22)14-10-4-3-5-11(10)26-16(14)20-12/h7H,2-6,8H2,1H3,(H,19,20,22)
InChIKeyDEVOXEAJVSWVED-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 2571080) is ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1.
What is the InChIKey of ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DEVOXEAJVSWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-2-23-13(21)6-9-7-24-17(18-9)25-8-12-19-15(22)14-10-4-3-5-11(10)26-16(14)20-12/h7H,2-6,8H2,1H3,(H,19,20,22).
What are the key properties of ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 407.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2571080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).