ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate

C14H14N4O3S2 — CID 153065522

IUPACethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Sc1nc2cc(OCC)ccc2s1
InChIInChI=1S/C14H14N4O3S2/c1-3-20-8-5-6-10-9(7-8)15-14(22-10)23-12-11(16-18-17-12)13(19)21-4-2/h5-7H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVKHICOQOMVQHTM-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.14
Rot. Bonds6

About ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate

ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate (PubChem CID 153065522) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
PubChem CID153065522
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Nameethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Sc1nc2cc(OCC)ccc2s1
InChIInChI=1S/C14H14N4O3S2/c1-3-20-8-5-6-10-9(7-8)15-14(22-10)23-12-11(16-18-17-12)13(19)21-4-2/h5-7H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVKHICOQOMVQHTM-UHFFFAOYSA-N
XLogP3.14
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate (CID 153065522) is ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Sc1nc2cc(OCC)ccc2s1.
What is the InChIKey of ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate?
The InChIKey is VKHICOQOMVQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-3-20-8-5-6-10-9(7-8)15-14(22-10)23-12-11(16-18-17-12)13(19)21-4-2/h5-7H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate?
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 153065522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).