6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C27H26N4O2S — CID 5111049

IUPAC6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C27H26N4O2S/c1-17-9-10-24(18(2)13-17)33-12-6-11-30-16-20(21-7-4-5-8-23(21)30)14-22-25(28)31-15-19(3)34-27(31)29-26(22)32/h4-5,7-10,13-16,28H,6,11-12H2,1-3H3/b22-14?,28-25-
InChIKeyTUJFDLQBBKSDQS-DRJBZUNASA-N
MW470.60 g/mol
LogP5.89
Rot. Bonds6

About 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5111049) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID5111049
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C27H26N4O2S/c1-17-9-10-24(18(2)13-17)33-12-6-11-30-16-20(21-7-4-5-8-23(21)30)14-22-25(28)31-15-19(3)34-27(31)29-26(22)32/h4-5,7-10,13-16,28H,6,11-12H2,1-3H3/b22-14?,28-25-
InChIKeyTUJFDLQBBKSDQS-DRJBZUNASA-N
XLogP5.89
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6368189
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007131
6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3450069
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3824527
5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4917887
2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4920958
6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4977307
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)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2029869
2-cyclohexyl-6-[[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5132897
(6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726752
(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2185848

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 5111049) is 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(C)=CN21.
What is the InChIKey of 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is TUJFDLQBBKSDQS-DRJBZUNASA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-17-9-10-24(18(2)13-17)33-12-6-11-30-16-20(21-7-4-5-8-23(21)30)14-22-25(28)31-15-19(3)34-27(31)29-26(22)32/h4-5,7-10,13-16,28H,6,11-12H2,1-3H3/b22-14?,28-25-.
What are the key properties of 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 470.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5111049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).