methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H23Cl2N3O4S — CID 126040812

IUPACmethyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)c2=O)=N1
InChIInChI=1S/C31H23Cl2N3O4S/c1-3-24-26(30(38)39-2)27(19-9-5-4-6-10-19)36-29(37)25(41-31(36)35-24)15-18-13-22(32)28(23(33)14-18)40-17-21-12-8-7-11-20(21)16-34/h4-15,27H,3,17H2,1-2H3/b25-15-/t27-/m1/s1
InChIKeyNQVDPTQRCIKTCP-SUAMDDGLSA-N
MW604.52 g/mol
LogP5.56
Rot. Bonds7

About methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040812) has the molecular formula C31H23Cl2N3O4S and a molecular weight of 604.52 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126040812
Molecular FormulaC31H23Cl2N3O4S
Molecular Weight604.52 g/mol
Exact Mass603.08
IUPAC Namemethyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)c2=O)=N1
InChIInChI=1S/C31H23Cl2N3O4S/c1-3-24-26(30(38)39-2)27(19-9-5-4-6-10-19)36-29(37)25(41-31(36)35-24)15-18-13-22(32)28(23(33)14-18)40-17-21-12-8-7-11-20(21)16-34/h4-15,27H,3,17H2,1-2H3/b25-15-/t27-/m1/s1
InChIKeyNQVDPTQRCIKTCP-SUAMDDGLSA-N
XLogP5.56
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043985
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043658
methyl (2E,5S)-2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036925
methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037813
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045406
4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126052268
methyl (2Z,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-iodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055754
methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5R)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036246
methyl (2E,5S)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038599
ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5123514

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040812) is methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)c2=O)=N1.
What is the InChIKey of methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NQVDPTQRCIKTCP-SUAMDDGLSA-N. The full InChI is InChI=1S/C31H23Cl2N3O4S/c1-3-24-26(30(38)39-2)27(19-9-5-4-6-10-19)36-29(37)25(41-31(36)35-24)15-18-13-22(32)28(23(33)14-18)40-17-21-12-8-7-11-20(21)16-34/h4-15,27H,3,17H2,1-2H3/b25-15-/t27-/m1/s1.
What are the key properties of methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 604.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).