(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

C32H35N5O4S — CID 126106617

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C32H35N5O4S/c1-8-35(9-2)31(39)28-20(4)34-32-37(29(28)25-17-24(40-6)12-13-26(25)41-7)30(38)27(42-32)16-22-15-19(3)36(21(22)5)23-11-10-14-33-18-23/h10-18,29H,8-9H2,1-7H3/b27-16+/t29-/m0/s1
InChIKeyUWJVZNUMDXCDOB-KEPJHFNWSA-N
MW585.73 g/mol
LogP3.92
Rot. Bonds8

About (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

(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 (PubChem CID 126106617) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126106617
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C32H35N5O4S/c1-8-35(9-2)31(39)28-20(4)34-32-37(29(28)25-17-24(40-6)12-13-26(25)41-7)30(38)27(42-32)16-22-15-19(3)36(21(22)5)23-11-10-14-33-18-23/h10-18,29H,8-9H2,1-7H3/b27-16+/t29-/m0/s1
InChIKeyUWJVZNUMDXCDOB-KEPJHFNWSA-N
XLogP3.92
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2Z,5R)-2-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105382
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
(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)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745
(2E,5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105500
(2E,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110946
ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126031456
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is UWJVZNUMDXCDOB-KEPJHFNWSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-8-35(9-2)31(39)28-20(4)34-32-37(29(28)25-17-24(40-6)12-13-26(25)41-7)30(38)27(42-32)16-22-15-19(3)36(21(22)5)23-11-10-14-33-18-23/h10-18,29H,8-9H2,1-7H3/b27-16+/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.73 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126106617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).