1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

C24H13F3N4OS — CID 3967590

IUPAC1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)C1c1ccc(-c3cccc(C(F)(F)F)c3)o1)Sc1ccccc12
InChIInChI=1S/C24H13F3N4OS/c25-24(26,27)14-5-3-4-13(10-14)18-8-9-19(32-18)21-15(11-28)22(30)31-17-6-1-2-7-20(17)33-23(31)16(21)12-29/h1-10,21H,30H2
InChIKeyBYUYDSWVFKEELK-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.10
Rot. Bonds2

About 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (PubChem CID 3967590) has the molecular formula C24H13F3N4OS and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
PubChem CID3967590
Molecular FormulaC24H13F3N4OS
Molecular Weight462.46 g/mol
Exact Mass462.08
IUPAC Name1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)C1c1ccc(-c3cccc(C(F)(F)F)c3)o1)Sc1ccccc12
InChIInChI=1S/C24H13F3N4OS/c25-24(26,27)14-5-3-4-13(10-14)18-8-9-19(32-18)21-15(11-28)22(30)31-17-6-1-2-7-20(17)33-23(31)16(21)12-29/h1-10,21H,30H2
InChIKeyBYUYDSWVFKEELK-UHFFFAOYSA-N
XLogP6.10
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The IUPAC name of 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (CID 3967590) is 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.
What is the SMILES notation for 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The canonical SMILES for 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is N#CC1=C(N)N2C(=C(C#N)C1c1ccc(-c3cccc(C(F)(F)F)c3)o1)Sc1ccccc12.
What is the InChIKey of 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The InChIKey is BYUYDSWVFKEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N4OS/c25-24(26,27)14-5-3-4-13(10-14)18-8-9-19(32-18)21-15(11-28)22(30)31-17-6-1-2-7-20(17)33-23(31)16(21)12-29/h1-10,21H,30H2.
What are the key properties of 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile has a molecular weight of 462.46 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is sourced from PubChem (CID 3967590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).