4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

C11H5N3OS — CID 12857966

IUPAC4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESN#Cc1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H5N3OS/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H
InChIKeyLIMICIDSKSWODS-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.78
Rot. Bonds

About 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (PubChem CID 12857966) has the molecular formula C11H5N3OS and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
PubChem CID12857966
Molecular FormulaC11H5N3OS
Molecular Weight227.25 g/mol
Exact Mass227.02
IUPAC Name4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESN#Cc1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C11H5N3OS/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H
InChIKeyLIMICIDSKSWODS-UHFFFAOYSA-N
XLogP1.78
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
3-(1H-pyrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 1482398
4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile
CID 12857967
4-oxo-N-prop-2-enylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 126470589
17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
CID 10060817
2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile
CID 23911807
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 126471092
12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile
CID 5303894
4-(2-oxo-1,3-benzothiazole-3-carbonyl)benzonitrile
CID 102125739
2-hydroxy-3-phenylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135418971
1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
CID 18272167
N-(4-cyano-1-oxopyrido[2,1-b][1,3]benzothiazol-2-yl)-2-methoxybenzamide
CID 18891591

Frequently Asked Questions

What is the IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (CID 12857966) is 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.
What is the SMILES notation for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The canonical SMILES for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is N#Cc1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The InChIKey is LIMICIDSKSWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3OS/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H.
What are the key properties of 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile has a molecular weight of 227.25 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is sourced from PubChem (CID 12857966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).