7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H13N5OS3 — CID 2435311

IUPAC7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccs1
InChIInChI=1S/C15H13N5OS3/c1-2-19-13(11-4-3-6-22-11)17-18-15(19)24-9-10-8-12(21)20-5-7-23-14(20)16-10/h3-8H,2,9H2,1H3
InChIKeyJEPKTIKJZCOECV-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.39
Rot. Bonds5

About 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2435311) has the molecular formula C15H13N5OS3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2435311
Molecular FormulaC15H13N5OS3
Molecular Weight375.50 g/mol
Exact Mass375.03
IUPAC Name7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccs1
InChIInChI=1S/C15H13N5OS3/c1-2-19-13(11-4-3-6-22-11)17-18-15(19)24-9-10-8-12(21)20-5-7-23-14(20)16-10/h3-8H,2,9H2,1H3
InChIKeyJEPKTIKJZCOECV-UHFFFAOYSA-N
XLogP3.39
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2435311) is 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccs1.
What is the InChIKey of 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JEPKTIKJZCOECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS3/c1-2-19-13(11-4-3-6-22-11)17-18-15(19)24-9-10-8-12(21)20-5-7-23-14(20)16-10/h3-8H,2,9H2,1H3.
What are the key properties of 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2435311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).