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

C15H17N5OS2 — CID 20939147

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C15H17N5OS2/c1-2-12-17-14(19-18-12)22-8-9-7-13(21)20-10-5-3-4-6-11(10)23-15(20)16-9/h7H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyAJIKBCKPKJZSEN-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.61
Rot. Bonds4

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 20939147) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[(5-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID20939147
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1
InChIInChI=1S/C15H17N5OS2/c1-2-12-17-14(19-18-12)22-8-9-7-13(21)20-10-5-3-4-6-11(10)23-15(20)16-9/h7H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyAJIKBCKPKJZSEN-UHFFFAOYSA-N
XLogP2.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 20939147) is 2-[(5-ethyl-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-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CCc1nc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is AJIKBCKPKJZSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-2-12-17-14(19-18-12)22-8-9-7-13(21)20-10-5-3-4-6-11(10)23-15(20)16-9/h7H,2-6,8H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-ethyl-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 347.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-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 20939147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).