(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

C27H25ClN4O3S — CID 126095518

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-4-31(5-2)26(34)23-17(3)30-27-32(24(23)19-8-10-20(28)11-9-19)25(33)22(36-27)16-18-6-12-21(13-7-18)35-15-14-29/h6-13,16,24H,4-5,15H2,1-3H3/b22-16+/t24-/m1/s1
InChIKeyNHDHNDZKOBWGID-GOOXQAOHSA-N
MW521.04 g/mol
LogP3.66
Rot. Bonds7

About (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

(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 (PubChem CID 126095518) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126095518
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-4-31(5-2)26(34)23-17(3)30-27-32(24(23)19-8-10-20(28)11-9-19)25(33)22(36-27)16-18-6-12-21(13-7-18)35-15-14-29/h6-13,16,24H,4-5,15H2,1-3H3/b22-16+/t24-/m1/s1
InChIKeyNHDHNDZKOBWGID-GOOXQAOHSA-N
XLogP3.66
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

2-[4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126113137
(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
methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 126102004
(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126159766
(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
3-[[4-[(E)-[(5S)-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 126109978
propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036338
(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
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102250
5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 71834012

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is NHDHNDZKOBWGID-GOOXQAOHSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-4-31(5-2)26(34)23-17(3)30-27-32(24(23)19-8-10-20(28)11-9-19)25(33)22(36-27)16-18-6-12-21(13-7-18)35-15-14-29/h6-13,16,24H,4-5,15H2,1-3H3/b22-16+/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.04 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126095518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).