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

C16H16N4O2S2 — CID 135893033

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C16H16N4O2S2/c1-9-6-13(21)19-15(17-9)23-8-10-7-14(22)20-11-4-2-3-5-12(11)24-16(20)18-10/h6-7H,2-5,8H2,1H3,(H,17,19,21)
InChIKeyLIJINVYWEQIMQO-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.32
Rot. Bonds3

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

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 135893033) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID135893033
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C16H16N4O2S2/c1-9-6-13(21)19-15(17-9)23-8-10-7-14(22)20-11-4-2-3-5-12(11)24-16(20)18-10/h6-7H,2-5,8H2,1H3,(H,17,19,21)
InChIKeyLIJINVYWEQIMQO-UHFFFAOYSA-N
XLogP2.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 135893033) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is LIJINVYWEQIMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-9-6-13(21)19-15(17-9)23-8-10-7-14(22)20-11-4-2-3-5-12(11)24-16(20)18-10/h6-7H,2-5,8H2,1H3,(H,17,19,21).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 360.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 135893033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).