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

C26H24N4O3S — CID 6516390

IUPAC(6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C26H24N4O3S/c1-17-15-30-24(27)22(25(31)28-26(30)34-17)13-18-16-29(23-10-4-3-9-21(18)23)11-6-12-33-20-8-5-7-19(14-20)32-2/h3-5,7-10,13-16,27H,6,11-12H2,1-2H3/b22-13-,27-24-
InChIKeyHDVLECVBHRSMFN-PRGMTJJQSA-N
MW472.57 g/mol
LogP5.29
Rot. Bonds7

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

(6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6516390) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6516390
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name(6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C26H24N4O3S/c1-17-15-30-24(27)22(25(31)28-26(30)34-17)13-18-16-29(23-10-4-3-9-21(18)23)11-6-12-33-20-8-5-7-19(14-20)32-2/h3-5,7-10,13-16,27H,6,11-12H2,1-2H3/b22-13-,27-24-
InChIKeyHDVLECVBHRSMFN-PRGMTJJQSA-N
XLogP5.29
TPSA79.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.29
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': '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-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6516390) is (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCCOc3cccc(OC)c3)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HDVLECVBHRSMFN-PRGMTJJQSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-15-30-24(27)22(25(31)28-26(30)34-17)13-18-16-29(23-10-4-3-9-21(18)23)11-6-12-33-20-8-5-7-19(14-20)32-2/h3-5,7-10,13-16,27H,6,11-12H2,1-2H3/b22-13-,27-24-.
What are the key properties of (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 472.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6516390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).