(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

C32H29Cl2N3O3S — CID 126104963

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2N3O3S/c1-4-36(5-2)31(39)28-20(3)35-32-37(29(28)22-12-16-25(34)17-13-22)30(38)27(41-32)18-23-8-6-7-9-26(23)40-19-21-10-14-24(33)15-11-21/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1
InChIKeyPKGZCAYCHIYQMC-PQRKSKNISA-N
MW606.58 g/mol
LogP5.99
Rot. Bonds8

About (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

(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 (PubChem CID 126104963) has the molecular formula C32H29Cl2N3O3S and a molecular weight of 606.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126104963
Molecular FormulaC32H29Cl2N3O3S
Molecular Weight606.58 g/mol
Exact Mass605.13
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2N3O3S/c1-4-36(5-2)31(39)28-20(3)35-32-37(29(28)22-12-16-25(34)17-13-22)30(38)27(41-32)18-23-8-6-7-9-26(23)40-19-21-10-14-24(33)15-11-21/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1
InChIKeyPKGZCAYCHIYQMC-PQRKSKNISA-N
XLogP5.99
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2E,5S)-5-(4-chlorophenyl)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103671
(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 (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543422
ethyl 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3673214
ethyl (2Z,5S)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258734
(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,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106463
ethyl (2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341854
4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126110813
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is PKGZCAYCHIYQMC-PQRKSKNISA-N. The full InChI is InChI=1S/C32H29Cl2N3O3S/c1-4-36(5-2)31(39)28-20(3)35-32-37(29(28)22-12-16-25(34)17-13-22)30(38)27(41-32)18-23-8-6-7-9-26(23)40-19-21-10-14-24(33)15-11-21/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 606.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126104963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).