(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H34FN3O5S — CID 126109184

IUPAC(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-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/c3ccccc3OCc3ccccc3F)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C34H34FN3O5S/c1-6-37(7-2)33(40)30-21(3)36-34-38(31(30)25-19-24(41-4)16-17-28(25)42-5)32(39)29(44-34)18-22-12-9-11-15-27(22)43-20-23-13-8-10-14-26(23)35/h8-19,31H,6-7,20H2,1-5H3/b29-18+/t31-/m0/s1
InChIKeyFIOOBIPEVRRVQM-NBQDTTAVSA-N
MW615.73 g/mol
LogP4.84
Rot. Bonds10

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126109184) has the molecular formula C34H34FN3O5S and a molecular weight of 615.73 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126109184
Molecular FormulaC34H34FN3O5S
Molecular Weight615.73 g/mol
Exact Mass615.22
IUPAC Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-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/c3ccccc3OCc3ccccc3F)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C34H34FN3O5S/c1-6-37(7-2)33(40)30-21(3)36-34-38(31(30)25-19-24(41-4)16-17-28(25)42-5)32(39)29(44-34)18-22-12-9-11-15-27(22)43-20-23-13-8-10-14-26(23)35/h8-19,31H,6-7,20H2,1-5H3/b29-18+/t31-/m0/s1
InChIKeyFIOOBIPEVRRVQM-NBQDTTAVSA-N
XLogP4.84
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103697
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105500
(2E,5R)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126101004
(2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092746
(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)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
(2Z,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103448
(2E,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110946
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114174
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126109184) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-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/c3ccccc3OCc3ccccc3F)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is FIOOBIPEVRRVQM-NBQDTTAVSA-N. The full InChI is InChI=1S/C34H34FN3O5S/c1-6-37(7-2)33(40)30-21(3)36-34-38(31(30)25-19-24(41-4)16-17-28(25)42-5)32(39)29(44-34)18-22-12-9-11-15-27(22)43-20-23-13-8-10-14-26(23)35/h8-19,31H,6-7,20H2,1-5H3/b29-18+/t31-/m0/s1.
What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126109184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).