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

C18H20N4O2S2 — CID 135739540

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-2-5-11-8-15(23)21-17(19-11)25-10-12-9-16(24)22-13-6-3-4-7-14(13)26-18(22)20-12/h8-9H,2-7,10H2,1H3,(H,19,21,23)
InChIKeyXNJGXQJYCSQUQC-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.96
Rot. Bonds5

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

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 135739540) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID135739540
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-2-5-11-8-15(23)21-17(19-11)25-10-12-9-16(24)22-13-6-3-4-7-14(13)26-18(22)20-12/h8-9H,2-7,10H2,1H3,(H,19,21,23)
InChIKeyXNJGXQJYCSQUQC-UHFFFAOYSA-N
XLogP2.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 135739540) is 2-[(6-oxo-4-propyl-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-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is XNJGXQJYCSQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-2-5-11-8-15(23)21-17(19-11)25-10-12-9-16(24)22-13-6-3-4-7-14(13)26-18(22)20-12/h8-9H,2-7,10H2,1H3,(H,19,21,23).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 388.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 135739540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).