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

C38H34BrCl2N3O5S — CID 126112720

IUPAC(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C38H34BrCl2N3O5S/c1-6-43(7-2)37(46)33-21(3)42-38-44(35(33)34-26-11-9-8-10-22(26)13-15-29(34)47-4)36(45)32(50-38)17-24-16-30(48-5)31(19-27(24)39)49-20-23-12-14-25(40)18-28(23)41/h8-19,35H,6-7,20H2,1-5H3/b32-17+/t35-/m1/s1
InChIKeyNBKUCNUFAJYMQL-OIMUJLLMSA-N
MW795.58 g/mol
LogP7.92
Rot. Bonds10

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

(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126112720) has the molecular formula C38H34BrCl2N3O5S and a molecular weight of 795.58 g/mol. Its IUPAC name is (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126112720
Molecular FormulaC38H34BrCl2N3O5S
Molecular Weight795.58 g/mol
Exact Mass793.08
IUPAC Name(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C38H34BrCl2N3O5S/c1-6-43(7-2)37(46)33-21(3)42-38-44(35(33)34-26-11-9-8-10-22(26)13-15-29(34)47-4)36(45)32(50-38)17-24-16-30(48-5)31(19-27(24)39)49-20-23-12-14-25(40)18-28(23)41/h8-19,35H,6-7,20H2,1-5H3/b32-17+/t35-/m1/s1
InChIKeyNBKUCNUFAJYMQL-OIMUJLLMSA-N
XLogP7.92
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.58
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2E,5R)-2-[[5-chloro-2-[(4-fluorophenyl)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 126111536
(2Z,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115352
(2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109523
ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99675710
(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,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105320
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108829
ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124837024
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,4,6-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105740
(2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113317

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126112720) is (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NBKUCNUFAJYMQL-OIMUJLLMSA-N. The full InChI is InChI=1S/C38H34BrCl2N3O5S/c1-6-43(7-2)37(46)33-21(3)42-38-44(35(33)34-26-11-9-8-10-22(26)13-15-29(34)47-4)36(45)32(50-38)17-24-16-30(48-5)31(19-27(24)39)49-20-23-12-14-25(40)18-28(23)41/h8-19,35H,6-7,20H2,1-5H3/b32-17+/t35-/m1/s1.
What are the key properties of (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 795.58 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126112720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).