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

C26H24N4O2S — CID 6052797

IUPAC(6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCCOc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C26H24N4O2S/c1-17-8-3-6-11-23(17)32-13-7-12-29-16-19(20-9-4-5-10-22(20)29)14-21-24(27)30-15-18(2)33-26(30)28-25(21)31/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3/b21-14-,27-24-
InChIKeyJMKITHPFSUADOC-QFVKKHJYSA-N
MW456.57 g/mol
LogP5.59
Rot. Bonds6

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

(6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6052797) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6052797
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCCOc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C26H24N4O2S/c1-17-8-3-6-11-23(17)32-13-7-12-29-16-19(20-9-4-5-10-22(20)29)14-21-24(27)30-15-18(2)33-26(30)28-25(21)31/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3/b21-14-,27-24-
InChIKeyJMKITHPFSUADOC-QFVKKHJYSA-N
XLogP5.59
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6052797) is (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCCOc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JMKITHPFSUADOC-QFVKKHJYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-17-8-3-6-11-23(17)32-13-7-12-29-16-19(20-9-4-5-10-22(20)29)14-21-24(27)30-15-18(2)33-26(30)28-25(21)31/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3/b21-14-,27-24-.
What are the key properties of (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 456.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-2-methyl-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6052797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).