(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

C28H30ClN3O5S — CID 126105500

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C28H30ClN3O5S/c1-7-31(8-2)27(34)24-16(3)30-28-32(25(24)20-15-19(35-4)10-12-22(20)37-6)26(33)23(38-28)14-17-13-18(29)9-11-21(17)36-5/h9-15,25H,7-8H2,1-6H3/b23-14+/t25-/m0/s1
InChIKeyJVQNKKPDOYOBGJ-ZDGAQAAHSA-N
MW556.08 g/mol
LogP3.78
Rot. Bonds8

About (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

(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 (PubChem CID 126105500) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126105500
Molecular FormulaC28H30ClN3O5S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C28H30ClN3O5S/c1-7-31(8-2)27(34)24-16(3)30-28-32(25(24)20-15-19(35-4)10-12-22(20)37-6)26(33)23(38-28)14-17-13-18(29)9-11-21(17)36-5/h9-15,25H,7-8H2,1-6H3/b23-14+/t25-/m0/s1
InChIKeyJVQNKKPDOYOBGJ-ZDGAQAAHSA-N
XLogP3.78
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-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)-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)-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
(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
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98219742
(2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107335
(2E,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107408
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100666

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is JVQNKKPDOYOBGJ-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-7-31(8-2)27(34)24-16(3)30-28-32(25(24)20-15-19(35-4)10-12-22(20)37-6)26(33)23(38-28)14-17-13-18(29)9-11-21(17)36-5/h9-15,25H,7-8H2,1-6H3/b23-14+/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.08 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).