(2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H33N5O3S — CID 126103390

IUPAC(2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C31H33N5O3S/c1-7-34(8-2)30(38)27-20(4)33-31-36(28(27)24-13-9-10-14-25(24)39-6)29(37)26(40-31)17-22-16-19(3)35(21(22)5)23-12-11-15-32-18-23/h9-18,28H,7-8H2,1-6H3/b26-17+/t28-/m0/s1
InChIKeyLKPYNZYYASLHJI-RGFRMHDHSA-N
MW555.70 g/mol
LogP3.91
Rot. Bonds7

About (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126103390) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126103390
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name(2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C31H33N5O3S/c1-7-34(8-2)30(38)27-20(4)33-31-36(28(27)24-13-9-10-14-25(24)39-6)29(37)26(40-31)17-22-16-19(3)35(21(22)5)23-12-11-15-32-18-23/h9-18,28H,7-8H2,1-6H3/b26-17+/t28-/m0/s1
InChIKeyLKPYNZYYASLHJI-RGFRMHDHSA-N
XLogP3.91
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106617
(2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100372
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098827
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114174
(2E,5S)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102773
(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115305
(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
ethyl (5S)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443174
ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98225225
(2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114197
ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286072

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126103390) is (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is LKPYNZYYASLHJI-RGFRMHDHSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-7-34(8-2)30(38)27-20(4)33-31-36(28(27)24-13-9-10-14-25(24)39-6)29(37)26(40-31)17-22-16-19(3)35(21(22)5)23-12-11-15-32-18-23/h9-18,28H,7-8H2,1-6H3/b26-17+/t28-/m0/s1.
What are the key properties of (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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 555.70 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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 126103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).