(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

C33H35FN4O4S — CID 126114174

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C33H35FN4O4S/c1-8-36(9-2)32(40)29-20(4)35-33-38(30(29)26-18-25(41-6)14-15-27(26)42-7)31(39)28(43-33)17-22-16-19(3)37(21(22)5)24-12-10-23(34)11-13-24/h10-18,30H,8-9H2,1-7H3/b28-17+/t30-/m1/s1
InChIKeyRJDHRMYVSDFAGI-ITNPZBTBSA-N
MW602.73 g/mol
LogP4.67
Rot. Bonds8

About (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

(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 (PubChem CID 126114174) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126114174
Molecular FormulaC33H35FN4O4S
Molecular Weight602.73 g/mol
Exact Mass602.24
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C33H35FN4O4S/c1-8-36(9-2)32(40)29-20(4)35-33-38(30(29)26-18-25(41-6)14-15-27(26)42-7)31(39)28(43-33)17-22-16-19(3)37(21(22)5)24-12-10-23(34)11-13-24/h10-18,30H,8-9H2,1-7H3/b28-17+/t30-/m1/s1
InChIKeyRJDHRMYVSDFAGI-ITNPZBTBSA-N
XLogP4.67
TPSA78.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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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
(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)-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
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
ethyl 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871248
(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)-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
4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 129443469
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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is RJDHRMYVSDFAGI-ITNPZBTBSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c1-8-36(9-2)32(40)29-20(4)35-33-38(30(29)26-18-25(41-6)14-15-27(26)42-7)31(39)28(43-33)17-22-16-19(3)37(21(22)5)24-12-10-23(34)11-13-24/h10-18,30H,8-9H2,1-7H3/b28-17+/t30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.73 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).