2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C14H15N5OS2 — CID 20939146

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C14H15N5OS2/c1-8-15-13(18-17-8)21-7-9-6-12(20)19-10-4-2-3-5-11(10)22-14(19)16-9/h6H,2-5,7H2,1H3,(H,15,17,18)
InChIKeyNTQYZZVXYTVBIC-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.35
Rot. Bonds3

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 20939146) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID20939146
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C14H15N5OS2/c1-8-15-13(18-17-8)21-7-9-6-12(20)19-10-4-2-3-5-11(10)22-14(19)16-9/h6H,2-5,7H2,1H3,(H,15,17,18)
InChIKeyNTQYZZVXYTVBIC-UHFFFAOYSA-N
XLogP2.35
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 20939146) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is NTQYZZVXYTVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-8-15-13(18-17-8)21-7-9-6-12(20)19-10-4-2-3-5-11(10)22-14(19)16-9/h6H,2-5,7H2,1H3,(H,15,17,18).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 333.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 20939146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).