ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25ClN2O5S — CID 2286090

IUPACethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H25ClN2O5S/c1-5-36-28(34)25-17(3)31-29-32(26(25)18-7-10-20(35-4)11-8-18)27(33)24(38-29)15-21-12-13-23(37-21)22-14-19(30)9-6-16(22)2/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m0/s1
InChIKeyPACMOCGAOLLWGY-GVMLUORFSA-N
MW549.05 g/mol
LogP5.03
Rot. Bonds6

About ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286090) has the molecular formula C29H25ClN2O5S and a molecular weight of 549.05 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2286090
Molecular FormulaC29H25ClN2O5S
Molecular Weight549.05 g/mol
Exact Mass548.12
IUPAC Nameethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H25ClN2O5S/c1-5-36-28(34)25-17(3)31-29-32(26(25)18-7-10-20(35-4)11-8-18)27(33)24(38-29)15-21-12-13-23(37-21)22-14-19(30)9-6-16(22)2/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m0/s1
InChIKeyPACMOCGAOLLWGY-GVMLUORFSA-N
XLogP5.03
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7031557
ethyl 2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871068
ethyl (2E,5R)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285820
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860982
ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6272340
ethyl (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5291087
4-chloro-3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126005670
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007632
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207465
ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23820727
ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229251
propan-2-yl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143350

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286090) is ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PACMOCGAOLLWGY-GVMLUORFSA-N. The full InChI is InChI=1S/C29H25ClN2O5S/c1-5-36-28(34)25-17(3)31-29-32(26(25)18-7-10-20(35-4)11-8-18)27(33)24(38-29)15-21-12-13-23(37-21)22-14-19(30)9-6-16(22)2/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.05 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).