(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

C36H31BrClN3O3S — CID 126107917

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H31BrClN3O3S/c1-4-40(5-2)35(43)32-22(3)39-36-41(33(32)25-12-17-27(38)18-13-25)34(42)31(45-36)20-29-28-9-7-6-8-24(28)14-19-30(29)44-21-23-10-15-26(37)16-11-23/h6-20,33H,4-5,21H2,1-3H3/b31-20+/t33-/m0/s1
InChIKeyYLUGXGGLQSLGER-XNMXCUJWSA-N
MW701.09 g/mol
LogP7.25
Rot. Bonds8

About (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

(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 (PubChem CID 126107917) has the molecular formula C36H31BrClN3O3S and a molecular weight of 701.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126107917
Molecular FormulaC36H31BrClN3O3S
Molecular Weight701.09 g/mol
Exact Mass699.10
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H31BrClN3O3S/c1-4-40(5-2)35(43)32-22(3)39-36-41(33(32)25-12-17-27(38)18-13-25)34(42)31(45-36)20-29-28-9-7-6-8-24(28)14-19-30(29)44-21-23-10-15-26(37)16-11-23/h6-20,33H,4-5,21H2,1-3H3/b31-20+/t33-/m0/s1
InChIKeyYLUGXGGLQSLGER-XNMXCUJWSA-N
XLogP7.25
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.09
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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,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
(2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113993
(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)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115512
(2E,5R)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115511
(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]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
propan-2-yl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042499
(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,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
(2E,5R)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is YLUGXGGLQSLGER-XNMXCUJWSA-N. The full InChI is InChI=1S/C36H31BrClN3O3S/c1-4-40(5-2)35(43)32-22(3)39-36-41(33(32)25-12-17-27(38)18-13-25)34(42)31(45-36)20-29-28-9-7-6-8-24(28)14-19-30(29)44-21-23-10-15-26(37)16-11-23/h6-20,33H,4-5,21H2,1-3H3/b31-20+/t33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 701.09 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126107917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).