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

C35H28ClN3O4S — CID 126087605

IUPAC(2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCc5ccc(Cl)cc5)c4)c(=O)n32)cc1
InChIInChI=1S/C35H28ClN3O4S/c1-22-31(33(40)38-27-8-4-3-5-9-27)32(25-13-17-28(42-2)18-14-25)39-34(41)30(44-35(39)37-22)20-24-7-6-10-29(19-24)43-21-23-11-15-26(36)16-12-23/h3-20,32H,21H2,1-2H3,(H,38,40)/b30-20+/t32-/m1/s1
InChIKeyGRQHBBHXHJDVIL-FATJQOLTSA-N
MW622.15 g/mol
LogP6.11
Rot. Bonds8

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

(2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126087605) has the molecular formula C35H28ClN3O4S and a molecular weight of 622.15 g/mol. Its IUPAC name is (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126087605
Molecular FormulaC35H28ClN3O4S
Molecular Weight622.15 g/mol
Exact Mass621.15
IUPAC Name(2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCc5ccc(Cl)cc5)c4)c(=O)n32)cc1
InChIInChI=1S/C35H28ClN3O4S/c1-22-31(33(40)38-27-8-4-3-5-9-27)32(25-13-17-28(42-2)18-14-25)39-34(41)30(44-35(39)37-22)20-24-7-6-10-29(19-24)43-21-23-11-15-26(36)16-12-23/h3-20,32H,21H2,1-2H3,(H,38,40)/b30-20+/t32-/m1/s1
InChIKeyGRQHBBHXHJDVIL-FATJQOLTSA-N
XLogP6.11
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 6057863
(2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557469
(2Z)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208284
(5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 11946968
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256310
(2E,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126086890
(2E,5S)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095723
(2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084643
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,5S)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095927
(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095612

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126087605) is (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCc5ccc(Cl)cc5)c4)c(=O)n32)cc1.
What is the InChIKey of (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is GRQHBBHXHJDVIL-FATJQOLTSA-N. The full InChI is InChI=1S/C35H28ClN3O4S/c1-22-31(33(40)38-27-8-4-3-5-9-27)32(25-13-17-28(42-2)18-14-25)39-34(41)30(44-35(39)37-22)20-24-7-6-10-29(19-24)43-21-23-11-15-26(36)16-12-23/h3-20,32H,21H2,1-2H3,(H,38,40)/b30-20+/t32-/m1/s1.
What are the key properties of (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 622.15 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).