1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile

C17H10F3N5OS — CID 87360128

IUPAC1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile
SMILESCOc1c(F)c(F)c2nc(Nc3nc4cc(C#N)ccc4n3C)sc2c1F
InChIInChI=1S/C17H10F3N5OS/c1-25-9-4-3-7(6-21)5-8(9)22-16(25)24-17-23-13-10(18)11(19)14(26-2)12(20)15(13)27-17/h3-5H,1-2H3,(H,22,23,24)
InChIKeyVWAIXDOKCSRWBK-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.22
Rot. Bonds3

About 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile

1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile (PubChem CID 87360128) has the molecular formula C17H10F3N5OS and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile
PubChem CID87360128
Molecular FormulaC17H10F3N5OS
Molecular Weight389.36 g/mol
Exact Mass389.06
IUPAC Name1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile
SMILESCOc1c(F)c(F)c2nc(Nc3nc4cc(C#N)ccc4n3C)sc2c1F
InChIInChI=1S/C17H10F3N5OS/c1-25-9-4-3-7(6-21)5-8(9)22-16(25)24-17-23-13-10(18)11(19)14(26-2)12(20)15(13)27-17/h3-5H,1-2H3,(H,22,23,24)
InChIKeyVWAIXDOKCSRWBK-UHFFFAOYSA-N
XLogP4.22
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile?
The IUPAC name of 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile (CID 87360128) is 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile is COc1c(F)c(F)c2nc(Nc3nc4cc(C#N)ccc4n3C)sc2c1F.
What is the InChIKey of 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile?
The InChIKey is VWAIXDOKCSRWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS/c1-25-9-4-3-7(6-21)5-8(9)22-16(25)24-17-23-13-10(18)11(19)14(26-2)12(20)15(13)27-17/h3-5H,1-2H3,(H,22,23,24).
What are the key properties of 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile?
1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile has a molecular weight of 389.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4,5,7-trifluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carbonitrile is sourced from PubChem (CID 87360128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).