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

C30H27IN4O6S — CID 126109896

IUPAC(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C30H27IN4O6S/c1-5-33(6-2)29(38)24-16(3)32-30-34(26(24)25-19-10-8-7-9-18(19)11-12-22(25)41-4)28(37)23(42-30)15-17-13-20(31)27(36)21(14-17)35(39)40/h7-15,26,36H,5-6H2,1-4H3/b23-15+/t26-/m0/s1
InChIKeyDIPDJROXXXOKEX-WPUHHHFCSA-N
MW698.54 g/mol
LogP4.48
Rot. Bonds7

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

(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126109896) has the molecular formula C30H27IN4O6S and a molecular weight of 698.54 g/mol. Its IUPAC name is (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126109896
Molecular FormulaC30H27IN4O6S
Molecular Weight698.54 g/mol
Exact Mass698.07
IUPAC Name(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C30H27IN4O6S/c1-5-33(6-2)29(38)24-16(3)32-30-34(26(24)25-19-10-8-7-9-18(19)11-12-22(25)41-4)28(37)23(42-30)15-17-13-20(31)27(36)21(14-17)35(39)40/h7-15,26,36H,5-6H2,1-4H3/b23-15+/t26-/m0/s1
InChIKeyDIPDJROXXXOKEX-WPUHHHFCSA-N
XLogP4.48
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(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,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106451
(2Z,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113328
2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126112113
(2E,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096911
(2E,5S)-N,N-diethyl-2-[(3-methoxy-4-methylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113431
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095442
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103833
ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290018
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,4,6-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105740

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126109896) is (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is DIPDJROXXXOKEX-WPUHHHFCSA-N. The full InChI is InChI=1S/C30H27IN4O6S/c1-5-33(6-2)29(38)24-16(3)32-30-34(26(24)25-19-10-8-7-9-18(19)11-12-22(25)41-4)28(37)23(42-30)15-17-13-20(31)27(36)21(14-17)35(39)40/h7-15,26,36H,5-6H2,1-4H3/b23-15+/t26-/m0/s1.
What are the key properties of (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 698.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126109896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).