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

C34H34BrN3O5S — CID 126099957

IUPAC(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC
InChIInChI=1S/C34H34BrN3O5S/c1-6-37(7-2)33(40)29-21(3)36-34-38(30(29)24-15-11-12-16-26(24)41-4)32(39)28(44-34)19-23-17-25(35)31(27(18-23)42-5)43-20-22-13-9-8-10-14-22/h8-19,30H,6-7,20H2,1-5H3/b28-19+/t30-/m1/s1
InChIKeyAPSSKAOQHKVWKR-RAWKODRKSA-N
MW676.63 g/mol
LogP5.46
Rot. Bonds10

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

(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126099957) has the molecular formula C34H34BrN3O5S and a molecular weight of 676.63 g/mol. Its IUPAC name is (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126099957
Molecular FormulaC34H34BrN3O5S
Molecular Weight676.63 g/mol
Exact Mass675.14
IUPAC Name(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC
InChIInChI=1S/C34H34BrN3O5S/c1-6-37(7-2)33(40)29-21(3)36-34-38(30(29)24-15-11-12-16-26(24)41-4)32(39)28(44-34)19-23-17-25(35)31(27(18-23)42-5)43-20-22-13-9-8-10-14-22/h8-19,30H,6-7,20H2,1-5H3/b28-19+/t30-/m1/s1
InChIKeyAPSSKAOQHKVWKR-RAWKODRKSA-N
XLogP5.46
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111076
(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,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109350
(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)-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)-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-[[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)-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-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112553
(2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113336
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095442

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126099957) is (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC.
What is the InChIKey of (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is APSSKAOQHKVWKR-RAWKODRKSA-N. The full InChI is InChI=1S/C34H34BrN3O5S/c1-6-37(7-2)33(40)29-21(3)36-34-38(30(29)24-15-11-12-16-26(24)41-4)32(39)28(44-34)19-23-17-25(35)31(27(18-23)42-5)43-20-22-13-9-8-10-14-22/h8-19,30H,6-7,20H2,1-5H3/b28-19+/t30-/m1/s1.
What are the key properties of (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 676.63 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 126099957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).