ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate

C19H19N3O2S4 — CID 2744187

IUPACethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)nc1CSc1nnc(SCC2CC2)s1
InChIInChI=1S/C19H19N3O2S4/c1-2-24-17(23)15-14(20-16(27-15)13-6-4-3-5-7-13)11-26-19-22-21-18(28-19)25-10-12-8-9-12/h3-7,12H,2,8-11H2,1H3
InChIKeyPPSMMRHSUTVCEM-UHFFFAOYSA-N
MW449.65 g/mol
LogP5.63
Rot. Bonds9

About ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate

ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 2744187) has the molecular formula C19H19N3O2S4 and a molecular weight of 449.65 g/mol. Its IUPAC name is ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID2744187
Molecular FormulaC19H19N3O2S4
Molecular Weight449.65 g/mol
Exact Mass449.04
IUPAC Nameethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)nc1CSc1nnc(SCC2CC2)s1
InChIInChI=1S/C19H19N3O2S4/c1-2-24-17(23)15-14(20-16(27-15)13-6-4-3-5-7-13)11-26-19-22-21-18(28-19)25-10-12-8-9-12/h3-7,12H,2,8-11H2,1H3
InChIKeyPPSMMRHSUTVCEM-UHFFFAOYSA-N
XLogP5.63
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate (CID 2744187) is ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccccc2)nc1CSc1nnc(SCC2CC2)s1.
What is the InChIKey of ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is PPSMMRHSUTVCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S4/c1-2-24-17(23)15-14(20-16(27-15)13-6-4-3-5-7-13)11-26-19-22-21-18(28-19)25-10-12-8-9-12/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 449.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).