(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

C38H29N5O3S — CID 126088065

IUPAC(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
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C38H29N5O3S/c1-24-34(36(44)41-29-12-4-3-5-13-29)35(25-16-18-30(46-2)19-17-25)43-37(45)33(47-38(43)40-24)20-28-23-42(32-15-9-8-14-31(28)32)22-27-11-7-6-10-26(27)21-39/h3-20,23,35H,22H2,1-2H3,(H,41,44)/b33-20+/t35-/m0/s1
InChIKeyQESYTPXVZUQQLM-STOXBUQISA-N
MW635.75 g/mol
LogP5.76
Rot. Bonds7

About (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

(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 (PubChem CID 126088065) has the molecular formula C38H29N5O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126088065
Molecular FormulaC38H29N5O3S
Molecular Weight635.75 g/mol
Exact Mass635.20
IUPAC Name(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
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C38H29N5O3S/c1-24-34(36(44)41-29-12-4-3-5-13-29)35(25-16-18-30(46-2)19-17-25)43-37(45)33(47-38(43)40-24)20-28-23-42(32-15-9-8-14-31(28)32)22-27-11-7-6-10-26(27)21-39/h3-20,23,35H,22H2,1-2H3,(H,41,44)/b33-20+/t35-/m0/s1
InChIKeyQESYTPXVZUQQLM-STOXBUQISA-N
XLogP5.76
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124598336
ethyl (2Z,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123761
(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
(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
(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
(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
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124535575
(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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)cc1.
What is the InChIKey of (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?
The InChIKey is QESYTPXVZUQQLM-STOXBUQISA-N. The full InChI is InChI=1S/C38H29N5O3S/c1-24-34(36(44)41-29-12-4-3-5-13-29)35(25-16-18-30(46-2)19-17-25)43-37(45)33(47-38(43)40-24)20-28-23-42(32-15-9-8-14-31(28)32)22-27-11-7-6-10-26(27)21-39/h3-20,23,35H,22H2,1-2H3,(H,41,44)/b33-20+/t35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.75 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126088065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).