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

C37H30N4O4S — CID 126093050

IUPAC(2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-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/c4c(-c5ccccc5)[nH]c5c(OC)cccc45)c(=O)n32)cc1
InChIInChI=1S/C37H30N4O4S/c1-22-31(35(42)39-25-13-8-5-9-14-25)34(24-17-19-26(44-2)20-18-24)41-36(43)30(46-37(41)38-22)21-28-27-15-10-16-29(45-3)33(27)40-32(28)23-11-6-4-7-12-23/h4-21,34,40H,1-3H3,(H,39,42)/b30-21+/t34-/m1/s1
InChIKeyWIXHORKQSIOREA-FMSLYGATSA-N
MW626.74 g/mol
LogP6.04
Rot. Bonds7

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

(2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126093050) has the molecular formula C37H30N4O4S and a molecular weight of 626.74 g/mol. Its IUPAC name is (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126093050
Molecular FormulaC37H30N4O4S
Molecular Weight626.74 g/mol
Exact Mass626.20
IUPAC Name(2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-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/c4c(-c5ccccc5)[nH]c5c(OC)cccc45)c(=O)n32)cc1
InChIInChI=1S/C37H30N4O4S/c1-22-31(35(42)39-25-13-8-5-9-14-25)34(24-17-19-26(44-2)20-18-24)41-36(43)30(46-37(41)38-22)21-28-27-15-10-16-29(45-3)33(27)40-32(28)23-11-6-4-7-12-23/h4-21,34,40H,1-3H3,(H,39,42)/b30-21+/t34-/m1/s1
InChIKeyWIXHORKQSIOREA-FMSLYGATSA-N
XLogP6.04
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126082911
ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000667
(2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21170617
(2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084627
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099878
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084499
(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
(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
ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126342641
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038334
(2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084731
(5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444103

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126093050) is (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-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/c4c(-c5ccccc5)[nH]c5c(OC)cccc45)c(=O)n32)cc1.
What is the InChIKey of (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WIXHORKQSIOREA-FMSLYGATSA-N. The full InChI is InChI=1S/C37H30N4O4S/c1-22-31(35(42)39-25-13-8-5-9-14-25)34(24-17-19-26(44-2)20-18-24)41-36(43)30(46-37(41)38-22)21-28-27-15-10-16-29(45-3)33(27)40-32(28)23-11-6-4-7-12-23/h4-21,34,40H,1-3H3,(H,39,42)/b30-21+/t34-/m1/s1.
What are the key properties of (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 626.74 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(4-methoxyphenyl)-2-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126093050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).