2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C24H17N5OS3 — CID 2552706

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C24H17N5OS3/c30-21-13-17(25-23-29(21)18-9-4-5-10-19(18)33-23)15-32-24-27-26-22(20-11-6-12-31-20)28(24)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyJOXOOTKMEMJWMA-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.57
Rot. Bonds6

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2552706) has the molecular formula C24H17N5OS3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2552706
Molecular FormulaC24H17N5OS3
Molecular Weight487.64 g/mol
Exact Mass487.06
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C24H17N5OS3/c30-21-13-17(25-23-29(21)18-9-4-5-10-19(18)33-23)15-32-24-27-26-22(20-11-6-12-31-20)28(24)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyJOXOOTKMEMJWMA-UHFFFAOYSA-N
XLogP5.57
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2552706) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is JOXOOTKMEMJWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS3/c30-21-13-17(25-23-29(21)18-9-4-5-10-19(18)33-23)15-32-24-27-26-22(20-11-6-12-31-20)28(24)14-16-7-2-1-3-8-16/h1-13H,14-15H2.
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 487.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2552706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).