(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

C25H22BrN5O2S — CID 6369599

IUPAC(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
SMILES[H]/N=C1C(=C\c2cn(CCOc3ccc(Br)cc3)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C25H22BrN5O2S/c1-15(2)24-29-31-22(27)20(23(32)28-25(31)34-24)13-16-14-30(21-6-4-3-5-19(16)21)11-12-33-18-9-7-17(26)8-10-18/h3-10,13-15,27H,11-12H2,1-2H3/b20-13+,27-22-
InChIKeyWUMFWYBIQJIAOV-ZGKLTPNTSA-N
MW536.46 g/mol
LogP5.76
Rot. Bonds6

About (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

(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 (PubChem CID 6369599) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6369599
Molecular FormulaC25H22BrN5O2S
Molecular Weight536.46 g/mol
Exact Mass535.07
IUPAC Name(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
SMILES[H]/N=C1C(=C\c2cn(CCOc3ccc(Br)cc3)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C25H22BrN5O2S/c1-15(2)24-29-31-22(27)20(23(32)28-25(31)34-24)13-16-14-30(21-6-4-3-5-19(16)21)11-12-33-18-9-7-17(26)8-10-18/h3-10,13-15,27H,11-12H2,1-2H3/b20-13+,27-22-
InChIKeyWUMFWYBIQJIAOV-ZGKLTPNTSA-N
XLogP5.76
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.76
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-[[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
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)-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)-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
(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
(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56691592
(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6536561
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-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3628783
(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
(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
2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4871815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C\c2cn(CCOc3ccc(Br)cc3)c3ccccc23)/C(=O)N=C2SC(C(C)C)=NN2/1.
What is the InChIKey of (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?
The InChIKey is WUMFWYBIQJIAOV-ZGKLTPNTSA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-15(2)24-29-31-22(27)20(23(32)28-25(31)34-24)13-16-14-30(21-6-4-3-5-19(16)21)11-12-33-18-9-7-17(26)8-10-18/h3-10,13-15,27H,11-12H2,1-2H3/b20-13+,27-22-.
What are the key properties of (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?
(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 has a molecular weight of 536.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6369599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).