propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28BrClN2O5S — CID 126026447

IUPACpropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC(C)C)c(=O)n21
InChIInChI=1S/C28H28BrClN2O5S/c1-14(2)36-21-10-8-19(30)11-17(21)12-23-26(33)32-25(20-13-18(29)7-9-22(20)35-6)24(27(34)37-15(3)4)16(5)31-28(32)38-23/h7-15,25H,1-6H3/b23-12-/t25-/m0/s1
InChIKeyZJNLHWQDQHQHNS-VPVLBGOXSA-N
MW619.97 g/mol
LogP5.40
Rot. Bonds7

About propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126026447) has the molecular formula C28H28BrClN2O5S and a molecular weight of 619.97 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126026447
Molecular FormulaC28H28BrClN2O5S
Molecular Weight619.97 g/mol
Exact Mass618.06
IUPAC Namepropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC(C)C)c(=O)n21
InChIInChI=1S/C28H28BrClN2O5S/c1-14(2)36-21-10-8-19(30)11-17(21)12-23-26(33)32-25(20-13-18(29)7-9-22(20)35-6)24(27(34)37-15(3)4)16(5)31-28(32)38-23/h7-15,25H,1-6H3/b23-12-/t25-/m0/s1
InChIKeyZJNLHWQDQHQHNS-VPVLBGOXSA-N
XLogP5.40
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023521
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023518
propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028452
propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126199185
propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025115
propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126116358
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126201413
ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024902
propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065775
(2Z,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103448
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023568
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200789

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126026447) is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC(C)C)c(=O)n21.
What is the InChIKey of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZJNLHWQDQHQHNS-VPVLBGOXSA-N. The full InChI is InChI=1S/C28H28BrClN2O5S/c1-14(2)36-21-10-8-19(30)11-17(21)12-23-26(33)32-25(20-13-18(29)7-9-22(20)35-6)24(27(34)37-15(3)4)16(5)31-28(32)38-23/h7-15,25H,1-6H3/b23-12-/t25-/m0/s1.
What are the key properties of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.97 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126026447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).