ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26Br2N2O5S — CID 21229267

IUPACethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c2=O)=N1
InChIInChI=1S/C30H26Br2N2O5S/c1-4-6-22-26(29(36)38-5-2)27(18-9-13-24(37-3)21(32)15-18)34-28(35)25(40-30(34)33-22)16-20-12-14-23(39-20)17-7-10-19(31)11-8-17/h7-16,27H,4-6H2,1-3H3/b25-16-
InChIKeyJHBOIYWZHNSYMW-XYGWBWBKSA-N
MW686.42 g/mol
LogP6.37
Rot. Bonds8

About ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229267) has the molecular formula C30H26Br2N2O5S and a molecular weight of 686.42 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21229267
Molecular FormulaC30H26Br2N2O5S
Molecular Weight686.42 g/mol
Exact Mass683.99
IUPAC Nameethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c2=O)=N1
InChIInChI=1S/C30H26Br2N2O5S/c1-4-6-22-26(29(36)38-5-2)27(18-9-13-24(37-3)21(32)15-18)34-28(35)25(40-30(34)33-22)16-20-12-14-23(39-20)17-7-10-19(31)11-8-17/h7-16,27H,4-6H2,1-3H3/b25-16-
InChIKeyJHBOIYWZHNSYMW-XYGWBWBKSA-N
XLogP6.37
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597337
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208265
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196744
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196747
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597292
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208263
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045929
ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586507
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208250
ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586509
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151443
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126104282

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229267) is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c2=O)=N1.
What is the InChIKey of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JHBOIYWZHNSYMW-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H26Br2N2O5S/c1-4-6-22-26(29(36)38-5-2)27(18-9-13-24(37-3)21(32)15-18)34-28(35)25(40-30(34)33-22)16-20-12-14-23(39-20)17-7-10-19(31)11-8-17/h7-16,27H,4-6H2,1-3H3/b25-16-.
What are the key properties of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 686.42 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).