(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H31N5O3S — CID 56727168

IUPAC(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCOc3ccc(CC=C)cc3OC)c3ccccc23)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C30H31N5O3S/c1-5-9-20-13-14-25(26(17-20)37-4)38-16-15-34-19(3)22(21-11-7-8-12-24(21)34)18-23-28(31)35-30(32-29(23)36)39-27(33-35)10-6-2/h5,7-8,11-14,17-18,31H,1,6,9-10,15-16H2,2-4H3/b23-18-,31-28-
InChIKeyQDTWBNAVWSBSND-ORVKBSBDSA-N
MW541.68 g/mol
LogP6.19
Rot. Bonds10

About (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727168) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID56727168
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCOc3ccc(CC=C)cc3OC)c3ccccc23)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C30H31N5O3S/c1-5-9-20-13-14-25(26(17-20)37-4)38-16-15-34-19(3)22(21-11-7-8-12-24(21)34)18-23-28(31)35-30(32-29(23)36)39-27(33-35)10-6-2/h5,7-8,11-14,17-18,31H,1,6,9-10,15-16H2,2-4H3/b23-18-,31-28-
InChIKeyQDTWBNAVWSBSND-ORVKBSBDSA-N
XLogP6.19
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[[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
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92968727
6-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5178394
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
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
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434
6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3896091
(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6538691
(6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742071
(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6055582

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727168) is (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2c(C)n(CCOc3ccc(CC=C)cc3OC)c3ccccc23)/C(=O)N=C2SC(CCC)=NN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QDTWBNAVWSBSND-ORVKBSBDSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-5-9-20-13-14-25(26(17-20)37-4)38-16-15-34-19(3)22(21-11-7-8-12-24(21)34)18-23-28(31)35-30(32-29(23)36)39-27(33-35)10-6-2/h5,7-8,11-14,17-18,31H,1,6,9-10,15-16H2,2-4H3/b23-18-,31-28-.
What are the key properties of (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 541.68 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).