4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium

C26H22N3S+ — CID 20608348

IUPAC4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILESCN1C=C/C(=C\C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H22N3S/c1-28-16-14-20(22-11-6-7-12-23(22)28)17-21(19-9-4-3-5-10-19)18-25-27-26-24(30-25)13-8-15-29(26)2/h3-18H,1-2H3/q+1
InChIKeyBOOBIDYZUZXRFC-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.71
Rot. Bonds3

About 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium

4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium (PubChem CID 20608348) has the molecular formula C26H22N3S+ and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium
PubChem CID20608348
Molecular FormulaC26H22N3S+
Molecular Weight408.55 g/mol
Exact Mass408.15
IUPAC Name4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILESCN1C=C/C(=C\C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H22N3S/c1-28-16-14-20(22-11-6-7-12-23(22)28)17-21(19-9-4-3-5-10-19)18-25-27-26-24(30-25)13-8-15-29(26)2/h3-18H,1-2H3/q+1
InChIKeyBOOBIDYZUZXRFC-UHFFFAOYSA-N
XLogP5.71
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The IUPAC name of 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium (CID 20608348) is 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium is CN1C=C/C(=C\C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc2)c2ccccc21.
What is the InChIKey of 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The InChIKey is BOOBIDYZUZXRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3S/c1-28-16-14-20(22-11-6-7-12-23(22)28)17-21(19-9-4-3-5-10-19)18-25-27-26-24(30-25)13-8-15-29(26)2/h3-18H,1-2H3/q+1.
What are the key properties of 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium?
4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium has a molecular weight of 408.55 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 20608348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).