acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)

C122H104Br4N8O30S4 — CID 163330189

IUPACacetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESCC(=O)O.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/4C30H25BrN2O7S.C2H4O2/c4*1-5-38-29(36)26-16(2)32-30-33(27(26)19-9-11-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-10-12-22(40-21)18-7-6-8-20(31)13-18;1-2(3)4/h4*6-15,27H,5H2,1-4H3;1H3,(H,3,4)/b4*25-15-;
InChIKeyMXMPIPOOAVYDEV-GNGSKSGQSA-N
MW2610.08 g/mol
LogP19.11
Rot. Bonds28

About acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)

acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (PubChem CID 163330189) has the molecular formula C122H104Br4N8O30S4 and a molecular weight of 2610.08 g/mol. Its IUPAC name is acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).

Molecular Properties

Compound Nameacetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
PubChem CID163330189
Molecular FormulaC122H104Br4N8O30S4
Molecular Weight2610.08 g/mol
Exact Mass2604.25
IUPAC Nameacetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESCC(=O)O.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/4C30H25BrN2O7S.C2H4O2/c4*1-5-38-29(36)26-16(2)32-30-33(27(26)19-9-11-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-10-12-22(40-21)18-7-6-8-20(31)13-18;1-2(3)4/h4*6-15,27H,5H2,1-4H3;1H3,(H,3,4)/b4*25-15-;
InChIKeyMXMPIPOOAVYDEV-GNGSKSGQSA-N
XLogP19.11
TPSA474.62 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002610.08
LogP ≤ 519.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)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

acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 90486561
ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99671059
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586708
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5056130
ethyl (2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343758
3-[5-[(Z)-[(5S)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 99650098
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(5-phenylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047155
ethyl (5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442284
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229139
ethyl (2Z,5S)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556877
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556889
ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206774

Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The IUPAC name of acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (CID 163330189) is acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).
What is the SMILES notation for acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The canonical SMILES for acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is CC(=O)O.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The InChIKey is MXMPIPOOAVYDEV-GNGSKSGQSA-N. The full InChI is InChI=1S/4C30H25BrN2O7S.C2H4O2/c4*1-5-38-29(36)26-16(2)32-30-33(27(26)19-9-11-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-10-12-22(40-21)18-7-6-8-20(31)13-18;1-2(3)4/h4*6-15,27H,5H2,1-4H3;1H3,(H,3,4)/b4*25-15-;.
What are the key properties of acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) has a molecular weight of 2610.08 g/mol, XLogP of 19.11, 28 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tetrakis(ethyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is sourced from PubChem (CID 163330189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).