(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

C27H28ClN3O5S — CID 126110946

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C27H28ClN3O5S/c1-6-30(7-2)26(34)23-15(3)29-27-31(24(23)19-14-18(35-4)9-11-21(19)36-5)25(33)22(37-27)13-16-12-17(28)8-10-20(16)32/h8-14,24,32H,6-7H2,1-5H3/b22-13+/t24-/m1/s1
InChIKeyKBHONVABLZEKLO-LYRGBEMXSA-N
MW542.06 g/mol
LogP3.48
Rot. Bonds7

About (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

(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 (PubChem CID 126110946) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126110946
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C27H28ClN3O5S/c1-6-30(7-2)26(34)23-15(3)29-27-31(24(23)19-14-18(35-4)9-11-21(19)36-5)25(33)22(37-27)13-16-12-17(28)8-10-20(16)32/h8-14,24,32H,6-7H2,1-5H3/b22-13+/t24-/m1/s1
InChIKeyKBHONVABLZEKLO-LYRGBEMXSA-N
XLogP3.48
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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,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,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,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
(2E,5S)-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 126100667
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is KBHONVABLZEKLO-LYRGBEMXSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-6-30(7-2)26(34)23-15(3)29-27-31(24(23)19-14-18(35-4)9-11-21(19)36-5)25(33)22(37-27)13-16-12-17(28)8-10-20(16)32/h8-14,24,32H,6-7H2,1-5H3/b22-13+/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.06 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126110946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).