2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

C17H8ClFN4OS — CID 66559685

IUPAC2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)c(Cl)c2)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H8ClFN4OS/c18-11-7-9(5-6-12(11)19)21-15-10(8-20)16(24)23-13-3-1-2-4-14(13)25-17(23)22-15/h1-7,21H
InChIKeyXBWGPCVXFUHYLU-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.32
Rot. Bonds2

About 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (PubChem CID 66559685) has the molecular formula C17H8ClFN4OS and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
PubChem CID66559685
Molecular FormulaC17H8ClFN4OS
Molecular Weight370.80 g/mol
Exact Mass370.01
IUPAC Name2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)c(Cl)c2)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H8ClFN4OS/c18-11-7-9(5-6-12(11)19)21-15-10(8-20)16(24)23-13-3-1-2-4-14(13)25-17(23)22-15/h1-7,21H
InChIKeyXBWGPCVXFUHYLU-UHFFFAOYSA-N
XLogP4.32
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (CID 66559685) is 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is N#Cc1c(Nc2ccc(F)c(Cl)c2)nc2sc3ccccc3n2c1=O.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The InChIKey is XBWGPCVXFUHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClFN4OS/c18-11-7-9(5-6-12(11)19)21-15-10(8-20)16(24)23-13-3-1-2-4-14(13)25-17(23)22-15/h1-7,21H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile has a molecular weight of 370.80 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is sourced from PubChem (CID 66559685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).