(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H28F3N5O2S — CID 98235955

IUPAC(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCOc3ccc(C(C)(C)C)cc3)c3ccc(C)cc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C29H28F3N5O2S/c1-16-6-11-23-21(14-16)20(15-22-24(33)37-27(34-25(22)38)40-26(35-37)29(30,31)32)17(2)36(23)12-13-39-19-9-7-18(8-10-19)28(3,4)5/h6-11,14-15,33H,12-13H2,1-5H3/b22-15-,33-24-
InChIKeyFIXFSRSNIHQKCG-WHRAICGWSA-N
MW567.64 g/mol
LogP6.82
Rot. Bonds5

About (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 98235955) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID98235955
Molecular FormulaC29H28F3N5O2S
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC Name(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCOc3ccc(C(C)(C)C)cc3)c3ccc(C)cc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C29H28F3N5O2S/c1-16-6-11-23-21(14-16)20(15-22-24(33)37-27(34-25(22)38)40-26(35-37)29(30,31)32)17(2)36(23)12-13-39-19-9-7-18(8-10-19)28(3,4)5/h6-11,14-15,33H,12-13H2,1-5H3/b22-15-,33-24-
InChIKeyFIXFSRSNIHQKCG-WHRAICGWSA-N
XLogP6.82
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4527104
(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 98472324
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2910764
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4565180
(6Z)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6151437
6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3641655
N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
CID 46254117
(6E)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742162
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2283706
6-[[3-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3399558
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
(6Z)-6-[[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499098

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 98235955) is (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2c(C)n(CCOc3ccc(C(C)(C)C)cc3)c3ccc(C)cc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is FIXFSRSNIHQKCG-WHRAICGWSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-16-6-11-23-21(14-16)20(15-22-24(33)37-27(34-25(22)38)40-26(35-37)29(30,31)32)17(2)36(23)12-13-39-19-9-7-18(8-10-19)28(3,4)5/h6-11,14-15,33H,12-13H2,1-5H3/b22-15-,33-24-.
What are the key properties of (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 567.64 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 98235955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).