ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30N2O4S — CID 126029388

IUPACethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O4S/c1-4-37-31(36)27-28(23-11-7-5-8-12-23)33-32-34(29(27)24-13-9-6-10-14-24)30(35)26(39-32)19-22-15-17-25(18-16-22)38-20-21(2)3/h5-19,21,29H,4,20H2,1-3H3/b26-19+/t29-/m1/s1
InChIKeyTZPYYOXWRRGUCK-NLTKXKDSSA-N
MW538.67 g/mol
LogP4.97
Rot. Bonds8

About ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126029388) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126029388
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Nameethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O4S/c1-4-37-31(36)27-28(23-11-7-5-8-12-23)33-32-34(29(27)24-13-9-6-10-14-24)30(35)26(39-32)19-22-15-17-25(18-16-22)38-20-21(2)3/h5-19,21,29H,4,20H2,1-3H3/b26-19+/t29-/m1/s1
InChIKeyTZPYYOXWRRGUCK-NLTKXKDSSA-N
XLogP4.97
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827
ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21231268
ethyl (2Z,5R)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557079
ethyl (2Z,5S)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557291
ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442466
2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 4056781
ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003079
ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207545
ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207604
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557220
ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557412
ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126162320

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126029388) is ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is TZPYYOXWRRGUCK-NLTKXKDSSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-4-37-31(36)27-28(23-11-7-5-8-12-23)33-32-34(29(27)24-13-9-6-10-14-24)30(35)26(39-32)19-22-15-17-25(18-16-22)38-20-21(2)3/h5-19,21,29H,4,20H2,1-3H3/b26-19+/t29-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126029388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).