propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26Cl2N2O5S — CID 126044098

IUPACpropan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n32)cc1
InChIInChI=1S/C30H26Cl2N2O5S/c1-5-37-20-9-6-18(7-10-20)27-26(29(36)38-16(2)3)17(4)33-30-34(27)28(35)25(40-30)15-21-11-13-24(39-21)22-14-19(31)8-12-23(22)32/h6-16,27H,5H2,1-4H3/b25-15+/t27-/m1/s1
InChIKeyYFDYKOZWFJGQSO-CRCYZHLCSA-N
MW597.52 g/mol
LogP6.15
Rot. Bonds7

About propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044098) has the molecular formula C30H26Cl2N2O5S and a molecular weight of 597.52 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126044098
Molecular FormulaC30H26Cl2N2O5S
Molecular Weight597.52 g/mol
Exact Mass596.09
IUPAC Namepropan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n32)cc1
InChIInChI=1S/C30H26Cl2N2O5S/c1-5-37-20-9-6-18(7-10-20)27-26(29(36)38-16(2)3)17(4)33-30-34(27)28(35)25(40-30)15-21-11-13-24(39-21)22-14-19(31)8-12-23(22)32/h6-16,27H,5H2,1-4H3/b25-15+/t27-/m1/s1
InChIKeyYFDYKOZWFJGQSO-CRCYZHLCSA-N
XLogP6.15
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
propan-2-yl (2E)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171409
propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126197886
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117190
4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126004155
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
3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126049282
propan-2-yl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554541
ethyl (2E,5R)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126201331
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049871
propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046835
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044098) is propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YFDYKOZWFJGQSO-CRCYZHLCSA-N. The full InChI is InChI=1S/C30H26Cl2N2O5S/c1-5-37-20-9-6-18(7-10-20)27-26(29(36)38-16(2)3)17(4)33-30-34(27)28(35)25(40-30)15-21-11-13-24(39-21)22-14-19(31)8-12-23(22)32/h6-16,27H,5H2,1-4H3/b25-15+/t27-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.52 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).