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

C34H34BrN3O4S — CID 126100527

IUPAC(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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)ccc3OCc3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C34H34BrN3O4S/c1-6-37(7-2)33(40)30-22(4)36-34-38(31(30)26-10-8-9-11-28(26)41-5)32(39)29(43-34)19-24-18-25(35)16-17-27(24)42-20-23-14-12-21(3)13-15-23/h8-19,31H,6-7,20H2,1-5H3/b29-19+/t31-/m0/s1
InChIKeyCQQODPOMZKRQFZ-OGMUYLFESA-N
MW660.63 g/mol
LogP5.76
Rot. Bonds9

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

(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100527) has the molecular formula C34H34BrN3O4S and a molecular weight of 660.63 g/mol. Its IUPAC name is (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126100527
Molecular FormulaC34H34BrN3O4S
Molecular Weight660.63 g/mol
Exact Mass659.15
IUPAC Name(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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)ccc3OCc3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C34H34BrN3O4S/c1-6-37(7-2)33(40)30-22(4)36-34-38(31(30)26-10-8-9-11-28(26)41-5)32(39)29(43-34)19-24-18-25(35)16-17-27(24)42-20-23-14-12-21(3)13-15-23/h8-19,31H,6-7,20H2,1-5H3/b29-19+/t31-/m0/s1
InChIKeyCQQODPOMZKRQFZ-OGMUYLFESA-N
XLogP5.76
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5S)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114693
(2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100075
(2E,5S)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103137
(2E,5S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109431
(2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126097439
(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114884
(2E,5S)-N,N-diethyl-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107476
(2E,5R)-N,N-diethyl-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107475
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
(2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110262
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110213
(2E,5S)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102773

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100527) is (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-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)ccc3OCc3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is CQQODPOMZKRQFZ-OGMUYLFESA-N. The full InChI is InChI=1S/C34H34BrN3O4S/c1-6-37(7-2)33(40)30-22(4)36-34-38(31(30)26-10-8-9-11-28(26)41-5)32(39)29(43-34)19-24-18-25(35)16-17-27(24)42-20-23-14-12-21(3)13-15-23/h8-19,31H,6-7,20H2,1-5H3/b29-19+/t31-/m0/s1.
What are the key properties of (2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 660.63 g/mol, XLogP of 5.76, 9 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).