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

C26H27N3O3S — CID 126109350

IUPAC(2E,5S)-2-benzylidene-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/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C26H27N3O3S/c1-5-28(6-2)25(31)22-17(3)27-26-29(23(22)19-14-10-11-15-20(19)32-4)24(30)21(33-26)16-18-12-8-7-9-13-18/h7-16,23H,5-6H2,1-4H3/b21-16+/t23-/m0/s1
InChIKeyXAXOPOOQWCCKNU-HWYOBBEWSA-N
MW461.59 g/mol
LogP3.11
Rot. Bonds6

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

(2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126109350) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2E,5S)-2-benzylidene-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-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126109350
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name(2E,5S)-2-benzylidene-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/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C26H27N3O3S/c1-5-28(6-2)25(31)22-17(3)27-26-29(23(22)19-14-10-11-15-20(19)32-4)24(30)21(33-26)16-18-12-8-7-9-13-18/h7-16,23H,5-6H2,1-4H3/b21-16+/t23-/m0/s1
InChIKeyXAXOPOOQWCCKNU-HWYOBBEWSA-N
XLogP3.11
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095442
(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
(2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106836
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107207
(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,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113336
(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126164821
ethyl 2-[2-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
CID 126109423
(2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111076
(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,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110330

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-benzylidene-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-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126109350) is (2E,5S)-2-benzylidene-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-benzylidene-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-benzylidene-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/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of (2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is XAXOPOOQWCCKNU-HWYOBBEWSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-5-28(6-2)25(31)22-17(3)27-26-29(23(22)19-14-10-11-15-20(19)32-4)24(30)21(33-26)16-18-12-8-7-9-13-18/h7-16,23H,5-6H2,1-4H3/b21-16+/t23-/m0/s1.
What are the key properties of (2E,5S)-2-benzylidene-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-benzylidene-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 461.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-benzylidene-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 126109350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).