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

C37H29ClN4O3S — CID 126089949

IUPAC(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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/c4cn(Cc5cccc(Cl)c5)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C37H29ClN4O3S/c1-23-33(35(43)40-28-11-4-3-5-12-28)34(25-15-17-29(45-2)18-16-25)42-36(44)32(46-37(42)39-23)20-26-22-41(31-14-7-6-13-30(26)31)21-24-9-8-10-27(38)19-24/h3-20,22,34H,21H2,1-2H3,(H,40,43)/b32-20+/t34-/m0/s1
InChIKeyVJQCQGCLVNBGAE-WKIZKNSPSA-N
MW645.18 g/mol
LogP6.54
Rot. Bonds7

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

(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126089949) has the molecular formula C37H29ClN4O3S and a molecular weight of 645.18 g/mol. Its IUPAC name is (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126089949
Molecular FormulaC37H29ClN4O3S
Molecular Weight645.18 g/mol
Exact Mass644.16
IUPAC Name(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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/c4cn(Cc5cccc(Cl)c5)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C37H29ClN4O3S/c1-23-33(35(43)40-28-11-4-3-5-12-28)34(25-15-17-29(45-2)18-16-25)42-36(44)32(46-37(42)39-23)20-26-22-41(31-14-7-6-13-30(26)31)21-24-9-8-10-27(38)19-24/h3-20,22,34H,21H2,1-2H3,(H,40,43)/b32-20+/t34-/m0/s1
InChIKeyVJQCQGCLVNBGAE-WKIZKNSPSA-N
XLogP6.54
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2Z,5S)-2-[(1-benzylindol-3-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 71739792
(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208778
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
(2E,5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126088065
ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6068211
(2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2722467
2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3955273
(5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444101
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091091
(2E,5S)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98081734
(2E)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21171888
(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,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126089949) is (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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/c4cn(Cc5cccc(Cl)c5)c5ccccc45)c(=O)n32)cc1.
What is the InChIKey of (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is VJQCQGCLVNBGAE-WKIZKNSPSA-N. The full InChI is InChI=1S/C37H29ClN4O3S/c1-23-33(35(43)40-28-11-4-3-5-12-28)34(25-15-17-29(45-2)18-16-25)42-36(44)32(46-37(42)39-23)20-26-22-41(31-14-7-6-13-30(26)31)21-24-9-8-10-27(38)19-24/h3-20,22,34H,21H2,1-2H3,(H,40,43)/b32-20+/t34-/m0/s1.
What are the key properties of (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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 645.18 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]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 126089949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).