(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C27H20FN3OS — CID 126398740

IUPAC(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C\c4cn(Cc5ccc(F)cc5)c5ccccc45)c(=O)n3c2cc1C
InChIInChI=1S/C27H20FN3OS/c1-16-11-22-24(12-17(16)2)31-26(32)25(33-27(31)29-22)13-19-15-30(23-6-4-3-5-21(19)23)14-18-7-9-20(28)10-8-18/h3-13,15H,14H2,1-2H3/b25-13-
InChIKeyXAPIJHZSDIIWSW-MXAYSNPKSA-N
MW453.54 g/mol
LogP5.22
Rot. Bonds3

About (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126398740) has the molecular formula C27H20FN3OS and a molecular weight of 453.54 g/mol. Its IUPAC name is (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID126398740
Molecular FormulaC27H20FN3OS
Molecular Weight453.54 g/mol
Exact Mass453.13
IUPAC Name(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C\c4cn(Cc5ccc(F)cc5)c5ccccc45)c(=O)n3c2cc1C
InChIInChI=1S/C27H20FN3OS/c1-16-11-22-24(12-17(16)2)31-26(32)25(33-27(31)29-22)13-19-15-30(23-6-4-3-5-21(19)23)14-18-7-9-20(28)10-8-18/h3-13,15H,14H2,1-2H3/b25-13-
InChIKeyXAPIJHZSDIIWSW-MXAYSNPKSA-N
XLogP5.22
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2895873
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 17264726
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3662543
(2E)-6,7-dimethyl-2-[(2,4,5-trimethylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 744064
(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1044525
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256179
ethyl (2E,5S)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124534143
(2E)-2-[(4-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2258711
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124534159
2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1109908
2-[[1-[3-(4-methoxyphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3825026

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126398740) is (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3s/c(=C\c4cn(Cc5ccc(F)cc5)c5ccccc45)c(=O)n3c2cc1C.
What is the InChIKey of (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is XAPIJHZSDIIWSW-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H20FN3OS/c1-16-11-22-24(12-17(16)2)31-26(32)25(33-27(31)29-22)13-19-15-30(23-6-4-3-5-21(19)23)14-18-7-9-20(28)10-8-18/h3-13,15H,14H2,1-2H3/b25-13-.
What are the key properties of (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 453.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126398740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).