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

C17H15N5OS3 — CID 2083638

IUPAC7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIInChI=1S/C17H15N5OS3/c1-10-3-4-13(11(2)7-10)19-15-20-21-17(26-15)25-9-12-8-14(23)22-5-6-24-16(22)18-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyFELLCHJNIJXOJI-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.26
Rot. Bonds5

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

7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2083638) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2083638
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC Name7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIInChI=1S/C17H15N5OS3/c1-10-3-4-13(11(2)7-10)19-15-20-21-17(26-15)25-9-12-8-14(23)22-5-6-24-16(22)18-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyFELLCHJNIJXOJI-UHFFFAOYSA-N
XLogP4.26
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2083638) is 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1.
What is the InChIKey of 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FELLCHJNIJXOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-10-3-4-13(11(2)7-10)19-15-20-21-17(26-15)25-9-12-8-14(23)22-5-6-24-16(22)18-12/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(2,4-dimethylanilino)-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 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2083638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).