acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)

C150H140N16O22S4 — CID 163330202

IUPACacetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIInChI=1S/4C37H34N4O5S.C2H4O2/c4*1-5-20-45-30-18-12-25(13-19-30)33-27(23-40(39-33)28-10-8-7-9-11-28)22-31-35(42)41-34(26-14-16-29(44-4)17-15-26)32(36(43)46-21-6-2)24(3)38-37(41)47-31;1-2(3)4/h4*6-19,22-23,34H,2,5,20-21H2,1,3-4H3;1H3,(H,3,4)/b4*31-22-;
InChIKeyZWWLTHBJUJCUKW-CBAMKEFZSA-N
MW2647.13 g/mol
LogP22.55
Rot. Bonds44

About acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)

acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (PubChem CID 163330202) has the molecular formula C150H140N16O22S4 and a molecular weight of 2647.13 g/mol. Its IUPAC name is acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).

Molecular Properties

Compound Nameacetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
PubChem CID163330202
Molecular FormulaC150H140N16O22S4
Molecular Weight2647.13 g/mol
Exact Mass2644.92
IUPAC Nameacetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIInChI=1S/4C37H34N4O5S.C2H4O2/c4*1-5-20-45-30-18-12-25(13-19-30)33-27(23-40(39-33)28-10-8-7-9-11-28)22-31-35(42)41-34(26-14-16-29(44-4)17-15-26)32(36(43)46-21-6-2)24(3)38-37(41)47-31;1-2(3)4/h4*6-19,22-23,34H,2,5,20-21H2,1,3-4H3;1H3,(H,3,4)/b4*31-22-;
InChIKeyZWWLTHBJUJCUKW-CBAMKEFZSA-N
XLogP22.55
TPSA425.06 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds44
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002647.13
LogP ≤ 522.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The IUPAC name of acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) (CID 163330202) is acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate).
What is the SMILES notation for acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The canonical SMILES for acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O.
What is the InChIKey of acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
The InChIKey is ZWWLTHBJUJCUKW-CBAMKEFZSA-N. The full InChI is InChI=1S/4C37H34N4O5S.C2H4O2/c4*1-5-20-45-30-18-12-25(13-19-30)33-27(23-40(39-33)28-10-8-7-9-11-28)22-31-35(42)41-34(26-14-16-29(44-4)17-15-26)32(36(43)46-21-6-2)24(3)38-37(41)47-31;1-2(3)4/h4*6-19,22-23,34H,2,5,20-21H2,1,3-4H3;1H3,(H,3,4)/b4*31-22-;.
What are the key properties of acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate)?
acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) has a molecular weight of 2647.13 g/mol, XLogP of 22.55, 44 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tetrakis(prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate) is sourced from PubChem (CID 163330202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).