(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H28BrClN4O3S — CID 126106691

IUPAC(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)21-10-13-26(35)14-11-21)31(40)28(43-33)17-24-16-25(34)12-15-27(24)42-19-23-9-7-6-8-22(23)18-36/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1
InChIKeyUOVYMWPNFBOODZ-UAMLYEQYSA-N
MW676.04 g/mol
LogP5.97
Rot. Bonds8

About (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126106691) has the molecular formula C33H28BrClN4O3S and a molecular weight of 676.04 g/mol. Its IUPAC name is (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126106691
Molecular FormulaC33H28BrClN4O3S
Molecular Weight676.04 g/mol
Exact Mass674.08
IUPAC Name(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)21-10-13-26(35)14-11-21)31(40)28(43-33)17-24-16-25(34)12-15-27(24)42-19-23-9-7-6-8-22(23)18-36/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1
InChIKeyUOVYMWPNFBOODZ-UAMLYEQYSA-N
XLogP5.97
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4688871
(2E,5R)-5-(4-chlorophenyl)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126104963
(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107917
(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126104734
ethyl (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042591
(2Z)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45146937
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598527
propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3378708
(2E,5S)-2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103697
(2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105511
(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096320
ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733649

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126106691) is (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is UOVYMWPNFBOODZ-UAMLYEQYSA-N. The full InChI is InChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)21-10-13-26(35)14-11-21)31(40)28(43-33)17-24-16-25(34)12-15-27(24)42-19-23-9-7-6-8-22(23)18-36/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1.
What are the key properties of (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 676.04 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126106691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).