2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H18BrN3OS — CID 3972626

IUPAC2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3sc(=Cc4ccc(N(C)C)c(Br)c4)c(=O)n3c2cc1C
InChIInChI=1S/C20H18BrN3OS/c1-11-7-15-17(8-12(11)2)24-19(25)18(26-20(24)22-15)10-13-5-6-16(23(3)4)14(21)9-13/h5-10H,1-4H3
InChIKeyZAAOVUBZCFVUMT-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.90
Rot. Bonds2

About 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3972626) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3972626
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3sc(=Cc4ccc(N(C)C)c(Br)c4)c(=O)n3c2cc1C
InChIInChI=1S/C20H18BrN3OS/c1-11-7-15-17(8-12(11)2)24-19(25)18(26-20(24)22-15)10-13-5-6-16(23(3)4)14(21)9-13/h5-10H,1-4H3
InChIKeyZAAOVUBZCFVUMT-UHFFFAOYSA-N
XLogP3.90
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2258711
2-[(3-bromophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2861457
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256910
(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2258228
(2E)-6,7-dimethyl-2-[(2,4,5-trimethylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 744064
(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395641
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398149
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4017118
(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2252436
2-(furan-2-ylmethylidene)-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 699822

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3972626) is 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3sc(=Cc4ccc(N(C)C)c(Br)c4)c(=O)n3c2cc1C.
What is the InChIKey of 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ZAAOVUBZCFVUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-11-7-15-17(8-12(11)2)24-19(25)18(26-20(24)22-15)10-13-5-6-16(23(3)4)14(21)9-13/h5-10H,1-4H3.
What are the key properties of 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 428.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3972626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).