(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C32H24N6O5S2 — CID 126094853

IUPAC(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5ncccn5)c([N+](=O)[O-])c4)c(=O)n32)c1
InChIInChI=1S/C32H24N6O5S2/c1-19-27(29(39)36-22-9-4-3-5-10-22)28(21-8-6-11-23(18-21)43-2)37-30(40)26(45-32(37)35-19)17-20-12-13-25(24(16-20)38(41)42)44-31-33-14-7-15-34-31/h3-18,28H,1-2H3,(H,36,39)/b26-17+/t28-/m1/s1
InChIKeyKBJROUIOSNOSTK-XQNWCSQWSA-N
MW636.72 g/mol
LogP4.73
Rot. Bonds8

About (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126094853) has the molecular formula C32H24N6O5S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126094853
Molecular FormulaC32H24N6O5S2
Molecular Weight636.72 g/mol
Exact Mass636.12
IUPAC Name(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5ncccn5)c([N+](=O)[O-])c4)c(=O)n32)c1
InChIInChI=1S/C32H24N6O5S2/c1-19-27(29(39)36-22-9-4-3-5-10-22)28(21-8-6-11-23(18-21)43-2)37-30(40)26(45-32(37)35-19)17-20-12-13-25(24(16-20)38(41)42)44-31-33-14-7-15-34-31/h3-18,28H,1-2H3,(H,36,39)/b26-17+/t28-/m1/s1
InChIKeyKBJROUIOSNOSTK-XQNWCSQWSA-N
XLogP4.73
TPSA141.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102522
(2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 137173249
(2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100998
5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4649047
(2Z,5S)-5-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557148
(2Z,5S)-2-[(4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2269884
2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4996281
(5R)-2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1496787
(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126022256
(2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208286
2-[(3-bromo-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4551685
(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124597847

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126094853) is (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(Sc5ncccn5)c([N+](=O)[O-])c4)c(=O)n32)c1.
What is the InChIKey of (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KBJROUIOSNOSTK-XQNWCSQWSA-N. The full InChI is InChI=1S/C32H24N6O5S2/c1-19-27(29(39)36-22-9-4-3-5-10-22)28(21-8-6-11-23(18-21)43-2)37-30(40)26(45-32(37)35-19)17-20-12-13-25(24(16-20)38(41)42)44-31-33-14-7-15-34-31/h3-18,28H,1-2H3,(H,36,39)/b26-17+/t28-/m1/s1.
What are the key properties of (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126094853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).