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

C16H19N5OS2 — CID 20939148

IUPAC2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C16H19N5OS2/c1-2-5-13-18-15(20-19-13)23-9-10-8-14(22)21-11-6-3-4-7-12(11)24-16(21)17-10/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyBEWJEDQXWBANBS-UHFFFAOYSA-N
MW361.50 g/mol
LogP3.00
Rot. Bonds5

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

2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 20939148) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-[(5-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID20939148
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C16H19N5OS2/c1-2-5-13-18-15(20-19-13)23-9-10-8-14(22)21-11-6-3-4-7-12(11)24-16(21)17-10/h8H,2-7,9H2,1H3,(H,18,19,20)
InChIKeyBEWJEDQXWBANBS-UHFFFAOYSA-N
XLogP3.00
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 20939148) is 2-[(5-propyl-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-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CCCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1.
What is the InChIKey of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is BEWJEDQXWBANBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-2-5-13-18-15(20-19-13)23-9-10-8-14(22)21-11-6-3-4-7-12(11)24-16(21)17-10/h8H,2-7,9H2,1H3,(H,18,19,20).
What are the key properties of 2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-propyl-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 361.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-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 20939148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).