ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H39ClN2O5S — CID 124598009

IUPACethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c2=O)=N1
InChIInChI=1S/C37H39ClN2O5S/c1-6-9-29-33(36(42)44-8-3)34(27-15-13-26(14-16-27)23(4)5)40-35(41)32(46-37(40)39-29)21-25-12-19-30(31(20-25)43-7-2)45-22-24-10-17-28(38)18-11-24/h10-21,23,34H,6-9,22H2,1-5H3/b32-21-/t34-/m0/s1
InChIKeyZGTJVHVOYQQFPO-HTNWYMAZSA-N
MW659.25 g/mol
LogP7.33
Rot. Bonds12

About ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598009) has the molecular formula C37H39ClN2O5S and a molecular weight of 659.25 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124598009
Molecular FormulaC37H39ClN2O5S
Molecular Weight659.25 g/mol
Exact Mass658.23
IUPAC Nameethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c2=O)=N1
InChIInChI=1S/C37H39ClN2O5S/c1-6-9-29-33(36(42)44-8-3)34(27-15-13-26(14-16-27)23(4)5)40-35(41)32(46-37(40)39-29)21-25-12-19-30(31(20-25)43-7-2)45-22-24-10-17-28(38)18-11-24/h10-21,23,34H,6-9,22H2,1-5H3/b32-21-/t34-/m0/s1
InChIKeyZGTJVHVOYQQFPO-HTNWYMAZSA-N
XLogP7.33
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.25
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007990
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 (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030436
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
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043637
ethyl (2Z,5S)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539626
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207994
propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3945412
ethyl (2E,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028157
ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028156

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598009) is ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OCC)c3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZGTJVHVOYQQFPO-HTNWYMAZSA-N. The full InChI is InChI=1S/C37H39ClN2O5S/c1-6-9-29-33(36(42)44-8-3)34(27-15-13-26(14-16-27)23(4)5)40-35(41)32(46-37(40)39-29)21-25-12-19-30(31(20-25)43-7-2)45-22-24-10-17-28(38)18-11-24/h10-21,23,34H,6-9,22H2,1-5H3/b32-21-/t34-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 659.25 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).