ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

C15H15N5O3S2 — CID 3146175

IUPACethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C15H15N5O3S2/c1-2-23-13(22)7-12-19-20-15(25-12)18-11(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-6H,2,7-8H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyCYZDWFGCQDKANC-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 3146175) has the molecular formula C15H15N5O3S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID3146175
Molecular FormulaC15H15N5O3S2
Molecular Weight377.45 g/mol
Exact Mass377.06
IUPAC Nameethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C15H15N5O3S2/c1-2-23-13(22)7-12-19-20-15(25-12)18-11(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-6H,2,7-8H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyCYZDWFGCQDKANC-UHFFFAOYSA-N
XLogP2.25
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 3146175) is ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1.
What is the InChIKey of ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is CYZDWFGCQDKANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S2/c1-2-23-13(22)7-12-19-20-15(25-12)18-11(21)8-24-14-16-9-5-3-4-6-10(9)17-14/h3-6H,2,7-8H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 377.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 3146175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).