(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H22ClN5O7S — CID 126118153

IUPAC(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)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([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O7S/c1-4-28(5-2)24(34)20-13(3)27-25-29(21(20)14-6-8-16(26)9-7-14)23(33)19(39-25)11-15-10-17(30(35)36)12-18(22(15)32)31(37)38/h6-12,21,32H,4-5H2,1-3H3/b19-11+/t21-/m1/s1
InChIKeyCNJGSZYAEVHGSZ-ZNQKWNQWSA-N
MW572.00 g/mol
LogP3.28
Rot. Bonds7

About (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126118153) has the molecular formula C25H22ClN5O7S and a molecular weight of 572.00 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126118153
Molecular FormulaC25H22ClN5O7S
Molecular Weight572.00 g/mol
Exact Mass571.09
IUPAC Name(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)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([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O7S/c1-4-28(5-2)24(34)20-13(3)27-25-29(21(20)14-6-8-16(26)9-7-14)23(33)19(39-25)11-15-10-17(30(35)36)12-18(22(15)32)31(37)38/h6-12,21,32H,4-5H2,1-3H3/b19-11+/t21-/m1/s1
InChIKeyCNJGSZYAEVHGSZ-ZNQKWNQWSA-N
XLogP3.28
TPSA161.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.00
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110435
(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110252
(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096261
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110647
ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543525
(2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107777
(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
(2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102295
(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096320
(2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103672
(2Z)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45146937
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126118153) is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-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)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)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([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is CNJGSZYAEVHGSZ-ZNQKWNQWSA-N. The full InChI is InChI=1S/C25H22ClN5O7S/c1-4-28(5-2)24(34)20-13(3)27-25-29(21(20)14-6-8-16(26)9-7-14)23(33)19(39-25)11-15-10-17(30(35)36)12-18(22(15)32)31(37)38/h6-12,21,32H,4-5H2,1-3H3/b19-11+/t21-/m1/s1.
What are the key properties of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 572.00 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126118153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).