ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H32ClN3O7S — CID 126041975

IUPACethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H32ClN3O7S/c1-7-39-24-14-19(13-21(32)28(24)41-12-11-33)15-25-29(36)35-27(20-9-10-22(42-17(3)4)23(16-20)38-6)26(30(37)40-8-2)18(5)34-31(35)43-25/h9-10,13-17,27H,7-8,12H2,1-6H3/b25-15-/t27-/m1/s1
InChIKeyTUOPCNOELZBUPI-SUAMDDGLSA-N
MW626.13 g/mol
LogP4.55
Rot. Bonds11

About ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041975) has the molecular formula C31H32ClN3O7S and a molecular weight of 626.13 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126041975
Molecular FormulaC31H32ClN3O7S
Molecular Weight626.13 g/mol
Exact Mass625.16
IUPAC Nameethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H32ClN3O7S/c1-7-39-24-14-19(13-21(32)28(24)41-12-11-33)15-25-29(36)35-27(20-9-10-22(42-17(3)4)23(16-20)38-6)26(30(37)40-8-2)18(5)34-31(35)43-25/h9-10,13-17,27H,7-8,12H2,1-6H3/b25-15-/t27-/m1/s1
InChIKeyTUOPCNOELZBUPI-SUAMDDGLSA-N
XLogP4.55
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.13
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044591
ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5202974
ethyl (2Z,5R)-2-[[4-(cyanomethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042775
ethyl (2Z,5S)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041314
ethyl (2Z,5R)-2-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053877
ethyl (2Z,5S)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554802
ethyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041049
ethyl (2Z,5S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045963
ethyl (2Z,5R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044142
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,5R)-2-[[5-chloro-2-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039665
ethyl (2Z,5S)-2-[(3,4-diethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555181

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041975) is ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is TUOPCNOELZBUPI-SUAMDDGLSA-N. The full InChI is InChI=1S/C31H32ClN3O7S/c1-7-39-24-14-19(13-21(32)28(24)41-12-11-33)15-25-29(36)35-27(20-9-10-22(42-17(3)4)23(16-20)38-6)26(30(37)40-8-2)18(5)34-31(35)43-25/h9-10,13-17,27H,7-8,12H2,1-6H3/b25-15-/t27-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 626.13 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).