(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H28BrClN4O3S — CID 126104734

IUPAC(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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/c3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)24-11-13-25(35)14-12-24)31(40)28(43-33)17-23-10-15-27(26(34)16-23)42-19-22-8-6-21(18-36)7-9-22/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1
InChIKeyOOSVUOVNQRGFHM-UAMLYEQYSA-N
MW676.04 g/mol
LogP5.97
Rot. Bonds8

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

(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126104734) has the molecular formula C33H28BrClN4O3S and a molecular weight of 676.04 g/mol. Its IUPAC name is (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126104734
Molecular FormulaC33H28BrClN4O3S
Molecular Weight676.04 g/mol
Exact Mass674.08
IUPAC Name(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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/c3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)24-11-13-25(35)14-12-24)31(40)28(43-33)17-23-10-15-27(26(34)16-23)42-19-22-8-6-21(18-36)7-9-22/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1
InChIKeyOOSVUOVNQRGFHM-UAMLYEQYSA-N
XLogP5.97
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-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

(2E,5R)-2-[(3-bromo-4-methylphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112434
(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095426
(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
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,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)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)phenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095518
(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107934
(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)-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
ethyl (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055264
(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,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105480

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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-[[3-bromo-4-[(4-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 126104734) is (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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/c3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is OOSVUOVNQRGFHM-UAMLYEQYSA-N. The full InChI is InChI=1S/C33H28BrClN4O3S/c1-4-38(5-2)32(41)29-20(3)37-33-39(30(29)24-11-13-25(35)14-12-24)31(40)28(43-33)17-23-10-15-27(26(34)16-23)42-19-22-8-6-21(18-36)7-9-22/h6-17,30H,4-5,19H2,1-3H3/b28-17+/t30-/m0/s1.
What are the key properties of (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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 676.04 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]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 126104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).