ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H30Cl2I2N2O8S — CID 126047680

IUPACethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H30Cl2I2N2O8S/c1-5-46-27-14-20(8-10-26(27)48-17-29(42)45-4)31-30(34(44)47-6-2)18(3)40-35-41(31)33(43)28(50-35)13-19-11-24(38)32(25(39)12-19)49-16-21-7-9-22(36)15-23(21)37/h7-15,31H,5-6,16-17H2,1-4H3/b28-13-/t31-/m0/s1
InChIKeyZXNGSEYPIWTCHA-DJBCKFCKSA-N
MW963.41 g/mol
LogP6.84
Rot. Bonds12

About ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 126047680) has the molecular formula C35H30Cl2I2N2O8S and a molecular weight of 963.41 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 CID126047680
Molecular FormulaC35H30Cl2I2N2O8S
Molecular Weight963.41 g/mol
Exact Mass961.92
IUPAC Nameethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C35H30Cl2I2N2O8S/c1-5-46-27-14-20(8-10-26(27)48-17-29(42)45-4)31-30(34(44)47-6-2)18(3)40-35-41(31)33(43)28(50-35)13-19-11-24(38)32(25(39)12-19)49-16-21-7-9-22(36)15-23(21)37/h7-15,31H,5-6,16-17H2,1-4H3/b28-13-/t31-/m0/s1
InChIKeyZXNGSEYPIWTCHA-DJBCKFCKSA-N
XLogP6.84
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.41
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]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 126053744
ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]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 126057036
ethyl (2Z,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-iodophenyl]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 126041009
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038887
ethyl (2Z,5S)-2-[[3-bromo-4-[(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 126045583
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 (2E,5S)-2-[[3-[(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 126044828
ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]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 126036103
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035959
2-[2-ethoxy-4-[(Z)-[(5R)-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]-6-iodophenoxy]acetic acid
CID 126043558
ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)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 126039740
ethyl (2E,5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(3,4-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687901

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 126047680) is ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 ZXNGSEYPIWTCHA-DJBCKFCKSA-N. The full InChI is InChI=1S/C35H30Cl2I2N2O8S/c1-5-46-27-14-20(8-10-26(27)48-17-29(42)45-4)31-30(34(44)47-6-2)18(3)40-35-41(31)33(43)28(50-35)13-19-11-24(38)32(25(39)12-19)49-16-21-7-9-22(36)15-23(21)37/h7-15,31H,5-6,16-17H2,1-4H3/b28-13-/t31-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 963.41 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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 126047680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).