1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H15N5OS2 — CID 2371396

IUPAC1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C20H15N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h2-10H,1,11-12H2
InChIKeyZUSYGPSTWQWGNX-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.13
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2371396) has the molecular formula C20H15N5OS2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2371396
Molecular FormulaC20H15N5OS2
Molecular Weight405.51 g/mol
Exact Mass405.07
IUPAC Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C20H15N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h2-10H,1,11-12H2
InChIKeyZUSYGPSTWQWGNX-UHFFFAOYSA-N
XLogP4.13
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2371396) is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZUSYGPSTWQWGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h2-10H,1,11-12H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 405.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).