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

C29H23Br2ClN2O5S — CID 126116358

IUPACpropan-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
SMILESCOc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n21
InChIInChI=1S/C29H23Br2ClN2O5S/c1-14(2)38-28(36)25-15(3)33-29-34(26(25)20-12-17(32)6-9-22(20)37-4)27(35)24(40-29)13-18-7-10-23(39-18)19-11-16(30)5-8-21(19)31/h5-14,26H,1-4H3/b24-13-/t26-/m1/s1
InChIKeyPZQNROCZFHEQCR-NFYDWNOTSA-N
MW706.84 g/mol
LogP6.63
Rot. Bonds6

About 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

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 (PubChem CID 126116358) has the molecular formula C29H23Br2ClN2O5S and a molecular weight of 706.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126116358
Molecular FormulaC29H23Br2ClN2O5S
Molecular Weight706.84 g/mol
Exact Mass703.94
IUPAC Namepropan-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
SMILESCOc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n21
InChIInChI=1S/C29H23Br2ClN2O5S/c1-14(2)38-28(36)25-15(3)33-29-34(26(25)20-12-17(32)6-9-22(20)37-4)27(35)24(40-29)13-18-7-10-23(39-18)19-11-16(30)5-8-21(19)31/h5-14,26H,1-4H3/b24-13-/t26-/m1/s1
InChIKeyPZQNROCZFHEQCR-NFYDWNOTSA-N
XLogP6.63
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-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)-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
propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126119960
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
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126193892
propan-2-yl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1320878
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)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6174058
propan-2-yl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143350
propan-2-yl (2E,5S)-5-(4-chlorophenyl)-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 126197886
ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is PZQNROCZFHEQCR-NFYDWNOTSA-N. The full InChI is InChI=1S/C29H23Br2ClN2O5S/c1-14(2)38-28(36)25-15(3)33-29-34(26(25)20-12-17(32)6-9-22(20)37-4)27(35)24(40-29)13-18-7-10-23(39-18)19-11-16(30)5-8-21(19)31/h5-14,26H,1-4H3/b24-13-/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 706.84 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).