7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H15N5OS3 — CID 2581531

IUPAC7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1
InChIInChI=1S/C17H15N5OS3/c1-2-11-3-5-12(6-4-11)18-15-20-21-17(26-15)25-10-13-9-14(23)22-7-8-24-16(22)19-13/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeyIELBCLFXWWPKBY-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.21
Rot. Bonds6

About 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2581531) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2581531
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC Name7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1
InChIInChI=1S/C17H15N5OS3/c1-2-11-3-5-12(6-4-11)18-15-20-21-17(26-15)25-10-13-9-14(23)22-7-8-24-16(22)19-13/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeyIELBCLFXWWPKBY-UHFFFAOYSA-N
XLogP4.21
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
7-[[[1-(2-Methylphenyl)-5-tetrazolyl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2446182
7-[[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2083638
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
7-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419593
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 5037437
2-({5-[(Cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7385287

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2581531) is 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1.
What is the InChIKey of 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IELBCLFXWWPKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-2-11-3-5-12(6-4-11)18-15-20-21-17(26-15)25-10-13-9-14(23)22-7-8-24-16(22)19-13/h3-9H,2,10H2,1H3,(H,18,20).
What are the key properties of 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2581531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).