(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H27N5O3S — CID 46498983

IUPAC(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)/C(=O)N=C2SC(CCCC)=NN2/1
InChIInChI=1S/C27H27N5O3S/c1-3-4-9-24-30-32-25(28)22(26(33)29-27(32)36-24)16-18-17-31(23-8-6-5-7-21(18)23)14-15-35-20-12-10-19(34-2)11-13-20/h5-8,10-13,16-17,28H,3-4,9,14-15H2,1-2H3/b22-16-,28-25-
InChIKeyNHAZRRJGNRUOGF-SVLBQRFGSA-N
MW501.61 g/mol
LogP5.54
Rot. Bonds9

About (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46498983) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46498983
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)/C(=O)N=C2SC(CCCC)=NN2/1
InChIInChI=1S/C27H27N5O3S/c1-3-4-9-24-30-32-25(28)22(26(33)29-27(32)36-24)16-18-17-31(23-8-6-5-7-21(18)23)14-15-35-20-12-10-19(34-2)11-13-20/h5-8,10-13,16-17,28H,3-4,9,14-15H2,1-2H3/b22-16-,28-25-
InChIKeyNHAZRRJGNRUOGF-SVLBQRFGSA-N
XLogP5.54
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6392124
6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3779143
6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3401238
(6E)-6-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6037298
5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822741
(6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6290088
(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6375268
(6E)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252346
(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726971
5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1345836
(6E)-6-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6369599

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46498983) is (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)/C(=O)N=C2SC(CCCC)=NN2/1.
What is the InChIKey of (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NHAZRRJGNRUOGF-SVLBQRFGSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-4-9-24-30-32-25(28)22(26(33)29-27(32)36-24)16-18-17-31(23-8-6-5-7-21(18)23)14-15-35-20-12-10-19(34-2)11-13-20/h5-8,10-13,16-17,28H,3-4,9,14-15H2,1-2H3/b22-16-,28-25-.
What are the key properties of (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 501.61 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46498983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).