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

C36H35N5O4S — CID 126103896

IUPAC(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C36H35N5O4S/c1-5-39(6-2)35(44)32-23(3)37-36-41(33(32)27-17-11-13-19-29(27)45-4)34(43)30(46-36)20-24-21-40(28-18-12-10-16-26(24)28)22-31(42)38-25-14-8-7-9-15-25/h7-21,33H,5-6,22H2,1-4H3,(H,38,42)/b30-20+/t33-/m0/s1
InChIKeyODQONQNVFKUSSA-NTNOMAAHSA-N
MW633.77 g/mol
LogP4.71
Rot. Bonds9

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

(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126103896) has the molecular formula C36H35N5O4S and a molecular weight of 633.77 g/mol. Its IUPAC name is (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126103896
Molecular FormulaC36H35N5O4S
Molecular Weight633.77 g/mol
Exact Mass633.24
IUPAC Name(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C36H35N5O4S/c1-5-39(6-2)35(44)32-23(3)37-36-41(33(32)27-17-11-13-19-29(27)45-4)34(43)30(46-36)20-24-21-40(28-18-12-10-16-26(24)28)22-31(42)38-25-14-8-7-9-15-25/h7-21,33H,5-6,22H2,1-4H3,(H,38,42)/b30-20+/t33-/m0/s1
InChIKeyODQONQNVFKUSSA-NTNOMAAHSA-N
XLogP4.71
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5S)-2-[[1-(cyanomethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102301
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103723
(2E,5R)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113072
(2Z,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1493487
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2722491
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
(2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109350
ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602279
(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115305
(2E,5S)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102773
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098827
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126128319

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126103896) is (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ODQONQNVFKUSSA-NTNOMAAHSA-N. The full InChI is InChI=1S/C36H35N5O4S/c1-5-39(6-2)35(44)32-23(3)37-36-41(33(32)27-17-11-13-19-29(27)45-4)34(43)30(46-36)20-24-21-40(28-18-12-10-16-26(24)28)22-31(42)38-25-14-8-7-9-15-25/h7-21,33H,5-6,22H2,1-4H3,(H,38,42)/b30-20+/t33-/m0/s1.
What are the key properties of (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 4.71, 9 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-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126103896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).