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

C15H10F3N5OS2 — CID 4856777

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1C(F)(F)F
InChIInChI=1S/C15H10F3N5OS2/c1-22-12(15(16,17)18)20-21-14(22)25-7-8-6-11(24)23-9-4-2-3-5-10(9)26-13(23)19-8/h2-6H,7H2,1H3
InChIKeyBVIUBOOPTLNPFY-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.35
Rot. Bonds3

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 4856777) has the molecular formula C15H10F3N5OS2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID4856777
Molecular FormulaC15H10F3N5OS2
Molecular Weight397.41 g/mol
Exact Mass397.03
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1C(F)(F)F
InChIInChI=1S/C15H10F3N5OS2/c1-22-12(15(16,17)18)20-21-14(22)25-7-8-6-11(24)23-9-4-2-3-5-10(9)26-13(23)19-8/h2-6H,7H2,1H3
InChIKeyBVIUBOOPTLNPFY-UHFFFAOYSA-N
XLogP3.35
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 4856777) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is BVIUBOOPTLNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5OS2/c1-22-12(15(16,17)18)20-21-14(22)25-7-8-6-11(24)23-9-4-2-3-5-10(9)26-13(23)19-8/h2-6H,7H2,1H3.
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 397.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 4856777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).