(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C37H28Cl2N4O2S — CID 21208778

IUPAC(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2c(s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C37H28Cl2N4O2S/c1-22-12-15-25(16-13-22)34-33(35(44)41-27-8-4-3-5-9-27)23(2)40-37-43(34)36(45)32(46-37)19-26-21-42(31-11-7-6-10-28(26)31)20-24-14-17-29(38)30(39)18-24/h3-19,21,34H,20H2,1-2H3,(H,41,44)/b32-19+
InChIKeyFZJURIMVTYYBEE-BIZUNTBRSA-N
MW663.63 g/mol
LogP7.49
Rot. Bonds6

About (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208778) has the molecular formula C37H28Cl2N4O2S and a molecular weight of 663.63 g/mol. Its IUPAC name is (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID21208778
Molecular FormulaC37H28Cl2N4O2S
Molecular Weight663.63 g/mol
Exact Mass662.13
IUPAC Name(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2c(s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C37H28Cl2N4O2S/c1-22-12-15-25(16-13-22)34-33(35(44)41-27-8-4-3-5-9-27)23(2)40-37-43(34)36(45)32(46-37)19-26-21-42(31-11-7-6-10-28(26)31)20-24-14-17-29(38)30(39)18-24/h3-19,21,34H,20H2,1-2H3,(H,41,44)/b32-19+
InChIKeyFZJURIMVTYYBEE-BIZUNTBRSA-N
XLogP7.49
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2Z,5S)-2-[(1-benzylindol-3-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 71739792
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126089949
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586356
ethyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649778
ethyl (2E,5S)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99656431
(2E,5S)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98081734
(2E)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21171888
(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124598336
(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 21208834
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477
ethyl (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075493

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208778) is (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2c(s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c2=O)=N1.
What is the InChIKey of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is FZJURIMVTYYBEE-BIZUNTBRSA-N. The full InChI is InChI=1S/C37H28Cl2N4O2S/c1-22-12-15-25(16-13-22)34-33(35(44)41-27-8-4-3-5-9-27)23(2)40-37-43(34)36(45)32(46-37)19-26-21-42(31-11-7-6-10-28(26)31)20-24-14-17-29(38)30(39)18-24/h3-19,21,34H,20H2,1-2H3,(H,41,44)/b32-19+.
What are the key properties of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 663.63 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).