ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H32Cl2N2O8S — CID 126045656

IUPACethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C31H32Cl2N2O8S/c1-7-40-23-12-18(9-10-22(23)42-15-25(36)39-6)27-26(30(38)41-8-2)17(5)34-31-35(27)29(37)24(44-31)13-19-11-20(32)14-21(33)28(19)43-16(3)4/h9-14,16,27H,7-8,15H2,1-6H3/b24-13+/t27-/m0/s1
InChIKeyQXSXPPTXFUIVLN-JSXXSUDDSA-N
MW663.58 g/mol
LogP4.84
Rot. Bonds11

About ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045656) has the molecular formula C31H32Cl2N2O8S and a molecular weight of 663.58 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126045656
Molecular FormulaC31H32Cl2N2O8S
Molecular Weight663.58 g/mol
Exact Mass662.13
IUPAC Nameethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C31H32Cl2N2O8S/c1-7-40-23-12-18(9-10-22(23)42-15-25(36)39-6)27-26(30(38)41-8-2)17(5)34-31-35(27)29(37)24(44-31)13-19-11-20(32)14-21(33)28(19)43-16(3)4/h9-14,16,27H,7-8,15H2,1-6H3/b24-13+/t27-/m0/s1
InChIKeyQXSXPPTXFUIVLN-JSXXSUDDSA-N
XLogP4.84
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040714
ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040682
ethyl (2E,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039098
ethyl (2E,5S)-2-[[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042428
ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038038
ethyl (2E,5R)-2-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045799
ethyl (2Z,5R)-2-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040653
ethyl (2E,5S)-2-[(3,5-dichloro-2-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039927
2-[2,6-dichloro-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126036561
ethyl (2E,5R)-2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045284
ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036627
ethyl (2Z,5R)-2-[(4-chlorophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043035

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045656) is ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QXSXPPTXFUIVLN-JSXXSUDDSA-N. The full InChI is InChI=1S/C31H32Cl2N2O8S/c1-7-40-23-12-18(9-10-22(23)42-15-25(36)39-6)27-26(30(38)41-8-2)17(5)34-31-35(27)29(37)24(44-31)13-19-11-20(32)14-21(33)28(19)43-16(3)4/h9-14,16,27H,7-8,15H2,1-6H3/b24-13+/t27-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 663.58 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).