acetic acid;pentakis(prop-2-enyl (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)

C192H184N20O27S5 — CID 163330201

IUPACacetic acid;pentakis(prop-2-enyl (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)
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIInChI=1S/5C38H36N4O5S.C2H4O2/c5*1-5-7-22-46-31-19-13-26(14-20-31)34-28(24-41(40-34)29-11-9-8-10-12-29)23-32-36(43)42-35(27-15-17-30(45-4)18-16-27)33(37(44)47-21-6-2)25(3)39-38(42)48-32;1-2(3)4/h5*6,8-20,23-24,35H,2,5,7,21-22H2,1,3-4H3;1H3,(H,3,4)/b5*32-23-;
InChIKeyQDLZUZHDVXPZAM-DUNIBLKYSA-N
MW3364.03 g/mol
LogP30.11
Rot. Bonds60

About acetic acid;pentakis(prop-2-enyl (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(prop-2-enyl (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 163330201) has the molecular formula C192H184N20O27S5 and a molecular weight of 3364.03 g/mol. Its IUPAC name is acetic acid;pentakis(prop-2-enyl (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(prop-2-enyl (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 CID163330201
Molecular FormulaC192H184N20O27S5
Molecular Weight3364.03 g/mol
Exact Mass3361.22
IUPAC Nameacetic acid;pentakis(prop-2-enyl (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)
SMILESC=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIInChI=1S/5C38H36N4O5S.C2H4O2/c5*1-5-7-22-46-31-19-13-26(14-20-31)34-28(24-41(40-34)29-11-9-8-10-12-29)23-32-36(43)42-35(27-15-17-30(45-4)18-16-27)33(37(44)47-21-6-2)25(3)39-38(42)48-32;1-2(3)4/h5*6,8-20,23-24,35H,2,5,7,21-22H2,1,3-4H3;1H3,(H,3,4)/b5*32-23-;
InChIKeyQDLZUZHDVXPZAM-DUNIBLKYSA-N
XLogP30.11
TPSA522.00 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds60
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003364.03
LogP ≤ 530.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(prop-2-enyl (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(prop-2-enyl (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 163330201) is acetic acid;pentakis(prop-2-enyl (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(prop-2-enyl (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(prop-2-enyl (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 C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O.
What is the InChIKey of acetic acid;pentakis(prop-2-enyl (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 QDLZUZHDVXPZAM-DUNIBLKYSA-N. The full InChI is InChI=1S/5C38H36N4O5S.C2H4O2/c5*1-5-7-22-46-31-19-13-26(14-20-31)34-28(24-41(40-34)29-11-9-8-10-12-29)23-32-36(43)42-35(27-15-17-30(45-4)18-16-27)33(37(44)47-21-6-2)25(3)39-38(42)48-32;1-2(3)4/h5*6,8-20,23-24,35H,2,5,7,21-22H2,1,3-4H3;1H3,(H,3,4)/b5*32-23-;.
What are the key properties of acetic acid;pentakis(prop-2-enyl (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(prop-2-enyl (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 3364.03 g/mol, XLogP of 30.11, 60 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis(prop-2-enyl (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 163330201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).