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

C34H32N4O5S — CID 126173938

IUPAC(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-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(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1
InChIInChI=1S/C34H32N4O5S/c1-22-30(32(40)36-25-10-4-3-5-11-25)31(24-9-8-12-27(20-24)42-2)38-33(41)28(44-34(38)35-22)19-23-13-15-26(16-14-23)43-21-29(39)37-17-6-7-18-37/h3-5,8-16,19-20,31H,6-7,17-18,21H2,1-2H3,(H,36,40)/b28-19+/t31-/m0/s1
InChIKeyJFVYCDHRYOOYBX-SVXDAGRPSA-N
MW608.72 g/mol
LogP3.88
Rot. Bonds8

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

(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126173938) has the molecular formula C34H32N4O5S and a molecular weight of 608.72 g/mol. Its IUPAC name is (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126173938
Molecular FormulaC34H32N4O5S
Molecular Weight608.72 g/mol
Exact Mass608.21
IUPAC Name(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-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(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1
InChIInChI=1S/C34H32N4O5S/c1-22-30(32(40)36-25-10-4-3-5-11-25)31(24-9-8-12-27(20-24)42-2)38-33(41)28(44-34(38)35-22)19-23-13-15-26(16-14-23)43-21-29(39)37-17-6-7-18-37/h3-5,8-16,19-20,31H,6-7,17-18,21H2,1-2H3,(H,36,40)/b28-19+/t31-/m0/s1
InChIKeyJFVYCDHRYOOYBX-SVXDAGRPSA-N
XLogP3.88
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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,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
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 18869201
2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126029013
(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
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
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
(2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026734
(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026738
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)-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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126173938) is (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-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(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1.
What is the InChIKey of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is JFVYCDHRYOOYBX-SVXDAGRPSA-N. The full InChI is InChI=1S/C34H32N4O5S/c1-22-30(32(40)36-25-10-4-3-5-11-25)31(24-9-8-12-27(20-24)42-2)38-33(41)28(44-34(38)35-22)19-23-13-15-26(16-14-23)43-21-29(39)37-17-6-7-18-37/h3-5,8-16,19-20,31H,6-7,17-18,21H2,1-2H3,(H,36,40)/b28-19+/t31-/m0/s1.
What are the key properties of (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126173938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).