(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

C34H32N4O4S — CID 126103137

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C34H32N4O4S/c1-5-37(6-2)33(40)30-22(3)36-34-38(31(30)26-12-8-10-14-28(26)41-4)32(39)29(43-34)19-25-11-7-9-13-27(25)42-21-24-17-15-23(20-35)16-18-24/h7-19,31H,5-6,21H2,1-4H3/b29-19+/t31-/m0/s1
InChIKeyGPSFFELBNBFFMP-OGMUYLFESA-N
MW592.72 g/mol
LogP4.56
Rot. Bonds9

About (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

(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 (PubChem CID 126103137) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126103137
Molecular FormulaC34H32N4O4S
Molecular Weight592.72 g/mol
Exact Mass592.21
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C34H32N4O4S/c1-5-37(6-2)33(40)30-22(3)36-34-38(31(30)26-12-8-10-14-28(26)41-4)32(39)29(43-34)19-25-11-7-9-13-27(25)42-21-24-17-15-23(20-35)16-18-24/h7-19,31H,5-6,21H2,1-4H3/b29-19+/t31-/m0/s1
InChIKeyGPSFFELBNBFFMP-OGMUYLFESA-N
XLogP4.56
TPSA96.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-2-[[2-[(4-cyanophenyl)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 126096953
(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,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
(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
ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
CID 126109423
(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115305
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113685
(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,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,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)-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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (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?
The InChIKey is GPSFFELBNBFFMP-OGMUYLFESA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-5-37(6-2)33(40)30-22(3)36-34-38(31(30)26-12-8-10-14-28(26)41-4)32(39)29(43-34)19-25-11-7-9-13-27(25)42-21-24-17-15-23(20-35)16-18-24/h7-19,31H,5-6,21H2,1-4H3/b29-19+/t31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.72 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126103137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).