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

C25H23N5O2S — CID 45488812

IUPAC(6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCOc3cccc(C)c3)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C25H23N5O2S/c1-3-22-28-30-23(26)20(24(31)27-25(30)33-22)14-17-15-29(21-10-5-4-9-19(17)21)11-12-32-18-8-6-7-16(2)13-18/h4-10,13-15,26H,3,11-12H2,1-2H3/b20-14-,26-23-
InChIKeySVYRWENIDVOISN-BUXPZJOUSA-N
MW457.56 g/mol
LogP5.06
Rot. Bonds6

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

(6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 45488812) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID45488812
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name(6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cn(CCOc3cccc(C)c3)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C25H23N5O2S/c1-3-22-28-30-23(26)20(24(31)27-25(30)33-22)14-17-15-29(21-10-5-4-9-19(17)21)11-12-32-18-8-6-7-16(2)13-18/h4-10,13-15,26H,3,11-12H2,1-2H3/b20-14-,26-23-
InChIKeySVYRWENIDVOISN-BUXPZJOUSA-N
XLogP5.06
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 45488812) is (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCOc3cccc(C)c3)c3ccccc23)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SVYRWENIDVOISN-BUXPZJOUSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-22-28-30-23(26)20(24(31)27-25(30)33-22)14-17-15-29(21-10-5-4-9-19(17)21)11-12-32-18-8-6-7-16(2)13-18/h4-10,13-15,26H,3,11-12H2,1-2H3/b20-14-,26-23-.
What are the key properties of (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 457.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-ethyl-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 45488812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).