4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile

C18H15N3O2S — CID 8858504

IUPAC4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-12-5-7-14(8-6-12)23-11-13-9-17(22)21-15-3-1-2-4-16(15)24-18(21)20-13/h5-9H,1-4,11H2
InChIKeyCRXMGCFIWZXHCU-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.09
Rot. Bonds3

About 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile

4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile (PubChem CID 8858504) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
PubChem CID8858504
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-12-5-7-14(8-6-12)23-11-13-9-17(22)21-15-3-1-2-4-16(15)24-18(21)20-13/h5-9H,1-4,11H2
InChIKeyCRXMGCFIWZXHCU-UHFFFAOYSA-N
XLogP3.09
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile (CID 8858504) is 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile?
The InChIKey is CRXMGCFIWZXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-10-12-5-7-14(8-6-12)23-11-13-9-17(22)21-15-3-1-2-4-16(15)24-18(21)20-13/h5-9H,1-4,11H2.
What are the key properties of 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile?
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile has a molecular weight of 337.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 8858504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).