ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H34ClN3O5S — CID 2861138

IUPACethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H34ClN3O5S/c1-6-41-28-18-23(10-17-27(28)43-20-22-8-13-25(35)14-9-22)19-29-32(39)38-31(24-11-15-26(16-12-24)37(4)5)30(33(40)42-7-2)21(3)36-34(38)44-29/h8-19,31H,6-7,20H2,1-5H3
InChIKeyUOHRREZLYBMQIL-UHFFFAOYSA-N
MW632.18 g/mol
LogP5.50
Rot. Bonds10

About ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2861138) has the molecular formula C34H34ClN3O5S and a molecular weight of 632.18 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2861138
Molecular FormulaC34H34ClN3O5S
Molecular Weight632.18 g/mol
Exact Mass631.19
IUPAC Nameethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H34ClN3O5S/c1-6-41-28-18-23(10-17-27(28)43-20-22-8-13-25(35)14-9-22)19-29-32(39)38-31(24-11-15-26(16-12-24)37(4)5)30(33(40)42-7-2)21(3)36-34(38)44-29/h8-19,31H,6-7,20H2,1-5H3
InChIKeyUOHRREZLYBMQIL-UHFFFAOYSA-N
XLogP5.50
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.18
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443962
ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860650
ethyl (2Z)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341889
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256763
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336204
ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6510768
ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557370
methyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5031470
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119484
ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441757
ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258088
ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2861138) is ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UOHRREZLYBMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O5S/c1-6-41-28-18-23(10-17-27(28)43-20-22-8-13-25(35)14-9-22)19-29-32(39)38-31(24-11-15-26(16-12-24)37(4)5)30(33(40)42-7-2)21(3)36-34(38)44-29/h8-19,31H,6-7,20H2,1-5H3.
What are the key properties of ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.18 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).