3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

C21H17N5O4S — CID 54763976

IUPAC3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5scnc5c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H17N5O4S/c1-28-15-6-11(7-16(29-2)18(15)30-3)14-9-22-19-20(24-14)26(21(27)25-19)12-4-5-17-13(8-12)23-10-31-17/h4-10H,1-3H3,(H,22,25,27)
InChIKeyUSCMOXDGABWNQM-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.41
Rot. Bonds5

About 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 54763976) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID54763976
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCOc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5scnc5c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H17N5O4S/c1-28-15-6-11(7-16(29-2)18(15)30-3)14-9-22-19-20(24-14)26(21(27)25-19)12-4-5-17-13(8-12)23-10-31-17/h4-10H,1-3H3,(H,22,25,27)
InChIKeyUSCMOXDGABWNQM-UHFFFAOYSA-N
XLogP3.41
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 54763976) is 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5scnc5c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is USCMOXDGABWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-28-15-6-11(7-16(29-2)18(15)30-3)14-9-22-19-20(24-14)26(21(27)25-19)12-4-5-17-13(8-12)23-10-31-17/h4-10H,1-3H3,(H,22,25,27).
What are the key properties of 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 435.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 54763976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).