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

C187H184N20O27S5 — CID 163330200

IUPACacetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESCC(=O)O.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1
InChIInChI=1S/5C37H36N4O5S.C2H4O2/c5*1-5-7-21-46-30-19-13-25(14-20-30)33-27(23-40(39-33)28-11-9-8-10-12-28)22-31-35(42)41-34(26-15-17-29(44-4)18-16-26)32(36(43)45-6-2)24(3)38-37(41)47-31;1-2(3)4/h5*8-20,22-23,34H,5-7,21H2,1-4H3;1H3,(H,3,4)/b5*31-22-;
InChIKeyHOCBYMMPBUVSAG-AFORIMPQSA-N
MW3303.98 g/mol
LogP29.28
Rot. Bonds55

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

acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (PubChem CID 163330200) has the molecular formula C187H184N20O27S5 and a molecular weight of 3303.98 g/mol. Its IUPAC name is acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).

Molecular Properties

Compound Nameacetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
PubChem CID163330200
Molecular FormulaC187H184N20O27S5
Molecular Weight3303.98 g/mol
Exact Mass3301.22
IUPAC Nameacetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESCC(=O)O.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1
InChIInChI=1S/5C37H36N4O5S.C2H4O2/c5*1-5-7-21-46-30-19-13-25(14-20-30)33-27(23-40(39-33)28-11-9-8-10-12-28)22-31-35(42)41-34(26-15-17-29(44-4)18-16-26)32(36(43)45-6-2)24(3)38-37(41)47-31;1-2(3)4/h5*8-20,22-23,34H,5-7,21H2,1-4H3;1H3,(H,3,4)/b5*31-22-;
InChIKeyHOCBYMMPBUVSAG-AFORIMPQSA-N
XLogP29.28
TPSA522.00 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds55
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003303.98
LogP ≤ 529.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The IUPAC name of acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (CID 163330200) is acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).
What is the SMILES notation for acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The canonical SMILES for acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is CC(=O)O.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.
What is the InChIKey of acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The InChIKey is HOCBYMMPBUVSAG-AFORIMPQSA-N. The full InChI is InChI=1S/5C37H36N4O5S.C2H4O2/c5*1-5-7-21-46-30-19-13-25(14-20-30)33-27(23-40(39-33)28-11-9-8-10-12-28)22-31-35(42)41-34(26-15-17-29(44-4)18-16-26)32(36(43)45-6-2)24(3)38-37(41)47-31;1-2(3)4/h5*8-20,22-23,34H,5-7,21H2,1-4H3;1H3,(H,3,4)/b5*31-22-;.
What are the key properties of acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) has a molecular weight of 3303.98 g/mol, XLogP of 29.28, 55 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis(ethyl (2Z)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is sourced from PubChem (CID 163330200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).